5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid

C152H201N12O22S6+ — CID 160854081

About 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid

5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 160854081) has the molecular formula C152H201N12O22S6+ and a molecular weight of 2740.74 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 160854081
• Molecular Formula: C152H201N12O22S6+
• Molecular Weight: 2740.74 g/mol
• Exact Mass: 2738.33
• IUPAC Name: 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: C=C1C=CC(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)=NN1C.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc(N(C)C)ncn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc[n+](C)cc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(S(=O)(=O)C3CCOCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC3CC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1
• InChI: InChI=1S/C31H42N4O4S.C31H41N3O4S.C31H40N2O4S.C30H43NO6S2.C29H34N2O4S/c1-20-7-9-21(10-8-20)29(36)35(25-17-24(15-16-31(2,3)4)40-28(25)30(37)38)22-11-13-23(14-12-22)39-27-18-26(34(5)6)32-19-33-27;1-20-7-10-22(11-8-20)29(35)34(26-19-25(17-18-31(3,4)5)39-28(26)30(36)37)23-12-14-24(15-13-23)38-27-16-9-21(2)33(6)32-27;1-21-6-8-22(9-7-21)29(34)33(27-20-26(14-17-31(2,3)4)38-28(27)30(35)36)23-10-12-24(13-11-23)37-25-15-18-32(5)19-16-25;1-20-5-7-21(8-6-20)28(32)31(26-19-23(13-16-30(2,3)4)38-27(26)29(33)34)22-9-11-24(12-10-22)39(35,36)25-14-17-37-18-15-25;1-19-5-10-21(11-6-19)28(32)31(22-12-14-23(15-13-22)35-26-4-2-3-17-30-26)25-18-24(16-9-20-7-8-20)36-27(25)29(33)34/h17-23H,7-14H2,1-6H3,(H,37,38);9,16,19-20,22-24H,2,7-8,10-15H2,1,3-6H3,(H,36,37);15-16,18-24H,6-13H2,1-5H3;19-22,24-25H,5-12,14-15,17-18H2,1-4H3,(H,33,34);2-4,17-23H,5-8,10-15H2,1H3,(H,33,34)/p+1
• InChIKey: SJQHFYSTGMYJOT-UHFFFAOYSA-O
• XLogP: 31.19
• TPSA: 429.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.74
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 160854081) is 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid is C=C1C=CC(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)=NN1C.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc(N(C)C)ncn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc[n+](C)cc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(S(=O)(=O)C3CCOCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC3CC3)sc2C(=O)O)C2CCC(Oc3ccccn3)CC2)CC1.

What is the InChIKey of 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is SJQHFYSTGMYJOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42N4O4S.C31H41N3O4S.C31H40N2O4S.C30H43NO6S2.C29H34N2O4S/c1-20-7-9-21(10-8-20)29(36)35(25-17-24(15-16-31(2,3)4)40-28(25)30(37)38)22-11-13-23(14-12-22)39-27-18-26(34(5)6)32-19-33-27;1-20-7-10-22(11-8-20)29(35)34(26-19-25(17-18-31(3,4)5)39-28(26)30(36)37)23-12-14-24(15-13-23)38-27-16-9-21(2)33(6)32-27;1-21-6-8-22(9-7-21)29(34)33(27-20-26(14-17-31(2,3)4)38-28(27)30(35)36)23-10-12-24(13-11-23)37-25-15-18-32(5)19-16-25;1-20-5-7-21(8-6-20)28(32)31(26-19-23(13-16-30(2,3)4)38-27(26)29(33)34)22-9-11-24(12-10-22)39(35,36)25-14-17-37-18-15-25;1-19-5-10-21(11-6-19)28(32)31(22-12-14-23(15-13-22)35-26-4-2-3-17-30-26)25-18-24(16-9-20-7-8-20)36-27(25)29(33)34/h17-23H,7-14H2,1-6H3,(H,37,38);9,16,19-20,22-24H,2,7-8,10-15H2,1,3-6H3,(H,36,37);15-16,18-24H,6-13H2,1-5H3;19-22,24-25H,5-12,14-15,17-18H2,1-4H3,(H,33,34);2-4,17-23H,5-8,10-15H2,1H3,(H,33,34)/p+1.

What are the key properties of 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 2740.74 g/mol, XLogP of 31.19, 30 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropylethynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;3-[[4-[6-(dimethylamino)pyrimidin-4-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methyl-6-methylidenepyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-ylsulfonyl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 160854081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).