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

C28H40N2O4S2 — CID 167534808

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 167534808) has the molecular formula C28H40N2O4S2 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 167534808
• Molecular Formula: C28H40N2O4S2
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3c(s2)C(C(C)C)N(CC2CCC(C)CC2)C3)cc1
• InChI: InChI=1S/C28H40N2O4S2/c1-5-36(33,34)23-12-10-21(11-13-23)24(17-31)29-28(32)25-14-22-16-30(26(18(2)3)27(22)35-25)15-20-8-6-19(4)7-9-20/h10-14,18-20,24,26,31H,5-9,15-17H2,1-4H3,(H,29,32)/t19?,20?,24-,26?/m0/s1
• InChIKey: NRDJDGVWZYFYRU-HQCWJCEQSA-N
• XLogP: 5.34
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (CID 167534808) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)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-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is NRDJDGVWZYFYRU-HQCWJCEQSA-N. The full InChI is InChI=1S/C28H40N2O4S2/c1-5-36(33,34)23-12-10-21(11-13-23)24(17-31)29-28(32)25-14-22-16-30(26(18(2)3)27(22)35-25)15-20-8-6-19(4)7-9-20/h10-14,18-20,24,26,31H,5-9,15-17H2,1-4H3,(H,29,32)/t19?,20?,24-,26?/m0/s1.

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 532.77 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 167534808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).