3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane

C105H155N3O19S3 — CID 161015566

About 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane

3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane (PubChem CID 161015566) has the molecular formula C105H155N3O19S3 and a molecular weight of 1859.60 g/mol. Its IUPAC name is 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane
• PubChem CID: 161015566
• Molecular Formula: C105H155N3O19S3
• Molecular Weight: 1859.60 g/mol
• Exact Mass: 1858.04
• IUPAC Name: 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane
• SMILES: C.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCOC3CCOCC3)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOC3)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOCC3)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1
• InChI: InChI=1S/C36H53NO6S.C34H49NO7S.C34H49NO6S.CH4/c1-25-8-10-26(11-9-25)34(38)37(27-12-14-30(15-13-27)43-29-6-4-5-7-29)32-24-31(44-33(32)35(39)40)16-19-36(2,3)20-23-42-28-17-21-41-22-18-28;1-23-4-6-24(7-5-23)32(36)35(25-8-10-27(11-9-25)42-28-15-19-40-21-28)30-20-29(43-31(30)33(37)38)12-16-34(2,3)22-41-26-13-17-39-18-14-26;1-23-8-10-24(11-9-23)32(36)35(25-12-14-27(15-13-25)41-26-6-4-5-7-26)30-20-29(42-31(30)33(37)38)16-18-34(2,3)22-40-28-17-19-39-21-28;/h24-30H,4-15,17-18,20-23H2,1-3H3,(H,39,40);20,23-28H,4-11,13-15,17-19,21-22H2,1-3H3,(H,37,38);20,23-28H,4-15,17,19,21-22H2,1-3H3,(H,37,38);1H4
• InChIKey: TXRFWMMMQYPZSL-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 265.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.60
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane?

The IUPAC name of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane (CID 161015566) is 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane.

What is the SMILES notation for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane?

The canonical SMILES for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane is C.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)CCOC3CCOCC3)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOC3)sc2C(=O)O)C2CCC(OC3CCCC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)COC3CCOCC3)sc2C(=O)O)C2CCC(OC3CCOC3)CC2)CC1.

What is the InChIKey of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane?

The InChIKey is TXRFWMMMQYPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO6S.C34H49NO7S.C34H49NO6S.CH4/c1-25-8-10-26(11-9-25)34(38)37(27-12-14-30(15-13-27)43-29-6-4-5-7-29)32-24-31(44-33(32)35(39)40)16-19-36(2,3)20-23-42-28-17-21-41-22-18-28;1-23-4-6-24(7-5-23)32(36)35(25-8-10-27(11-9-25)42-28-15-19-40-21-28)30-20-29(43-31(30)33(37)38)12-16-34(2,3)22-41-26-13-17-39-18-14-26;1-23-8-10-24(11-9-23)32(36)35(25-12-14-27(15-13-25)41-26-6-4-5-7-26)30-20-29(42-31(30)33(37)38)16-18-34(2,3)22-40-28-17-19-39-21-28;/h24-30H,4-15,17-18,20-23H2,1-3H3,(H,39,40);20,23-28H,4-11,13-15,17-19,21-22H2,1-3H3,(H,37,38);20,23-28H,4-15,17,19,21-22H2,1-3H3,(H,37,38);1H4.

What are the key properties of 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane?

3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane has a molecular weight of 1859.60 g/mol, XLogP of 21.83, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]thiophene-2-carboxylic acid;3-[(4-cyclopentyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3,3-dimethyl-4-(oxolan-3-yloxy)but-1-ynyl]thiophene-2-carboxylic acid;5-[3,3-dimethyl-4-(oxan-4-yloxy)but-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid;methane is sourced from PubChem (CID 161015566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).