3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate

C84H100N4O15S3 — CID 159955754

IUPAC3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H36N2O7S.C26H33NO4S.C25H31NO4S/c1-21-8-10-23(11-9-21)31(36)34(28-20-29(22-6-4-3-5-7-22)43-30(28)33(38)41-2)25-16-18-27(19-17-25)42-32(37)24-12-14-26(15-13-24)35(39)40;1-17-8-10-19(11-9-17)25(29)27(20-12-14-21(28)15-13-20)22-16-23(18-6-4-3-5-7-18)32-24(22)26(30)31-2;1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h3-7,12-15,20-21,23,25,27H,8-11,16-19H2,1-2H3;3-7,16-17,19-21,28H,8-15H2,1-2H3;2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)
InChIKeyOCRQADYXORBBHU-UHFFFAOYSA-N
MW1501.94 g/mol
LogP18.68
Rot. Bonds18

About 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 159955754) has the molecular formula C84H100N4O15S3 and a molecular weight of 1501.94 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID159955754
Molecular FormulaC84H100N4O15S3
Molecular Weight1501.94 g/mol
Exact Mass1500.63
IUPAC Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H36N2O7S.C26H33NO4S.C25H31NO4S/c1-21-8-10-23(11-9-21)31(36)34(28-20-29(22-6-4-3-5-7-22)43-30(28)33(38)41-2)25-16-18-27(19-17-25)42-32(37)24-12-14-26(15-13-24)35(39)40;1-17-8-10-19(11-9-17)25(29)27(20-12-14-21(28)15-13-20)22-16-23(18-6-4-3-5-7-18)32-24(22)26(30)31-2;1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h3-7,12-15,20-21,23,25,27H,8-11,16-19H2,1-2H3;3-7,16-17,19-21,28H,8-15H2,1-2H3;2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)
InChIKeyOCRQADYXORBBHU-UHFFFAOYSA-N
XLogP18.68
TPSA260.73 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.94
LogP ≤ 518.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(3S,4S)-4-(4-nitrobenzoyl)oxyoxolan-3-yl]oxycyclohexyl]amino]thiophene-2-carboxylate
CID 70803452
CID 59752348
CID 59752348
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 67985998
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate (CID 159955754) is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is OCRQADYXORBBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7S.C26H33NO4S.C25H31NO4S/c1-21-8-10-23(11-9-21)31(36)34(28-20-29(22-6-4-3-5-7-22)43-30(28)33(38)41-2)25-16-18-27(19-17-25)42-32(37)24-12-14-26(15-13-24)35(39)40;1-17-8-10-19(11-9-17)25(29)27(20-12-14-21(28)15-13-20)22-16-23(18-6-4-3-5-7-18)32-24(22)26(30)31-2;1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h3-7,12-15,20-21,23,25,27H,8-11,16-19H2,1-2H3;3-7,16-17,19-21,28H,8-15H2,1-2H3;2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30).
What are the key properties of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate?
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 1501.94 g/mol, XLogP of 18.68, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 159955754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).