N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

C29H42N2O4S2 — CID 167534811

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 167534811) has the molecular formula C29H42N2O4S2 and a molecular weight of 546.80 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 167534811
• Molecular Formula: C29H42N2O4S2
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](COC)NC(=O)c2cc3c(s2)C(C(C)C)N(CC2CCC(C)CC2)C3)cc1
• InChI: InChI=1S/C29H42N2O4S2/c1-6-37(33,34)24-13-11-22(12-14-24)25(18-35-5)30-29(32)26-15-23-17-31(27(19(2)3)28(23)36-26)16-21-9-7-20(4)8-10-21/h11-15,19-21,25,27H,6-10,16-18H2,1-5H3,(H,30,32)/t20?,21?,25-,27?/m0/s1
• InChIKey: QGUZPBPTHHTFBM-YOWHMLQKSA-N
• XLogP: 6.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (CID 167534811) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is CCS(=O)(=O)c1ccc([C@H](COC)NC(=O)c2cc3c(s2)C(C(C)C)N(CC2CCC(C)CC2)C3)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is QGUZPBPTHHTFBM-YOWHMLQKSA-N. The full InChI is InChI=1S/C29H42N2O4S2/c1-6-37(33,34)24-13-11-22(12-14-24)25(18-35-5)30-29(32)26-15-23-17-31(27(19(2)3)28(23)36-26)16-21-9-7-20(4)8-10-21/h11-15,19-21,25,27H,6-10,16-18H2,1-5H3,(H,30,32)/t20?,21?,25-,27?/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 546.80 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 167534811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).