N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide

C24H29ClN2O6S2 — CID 170975017

About N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 170975017) has the molecular formula C24H29ClN2O6S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 170975017
• Molecular Formula: C24H29ClN2O6S2
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(C)(C(O)CO)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(Cl)cc4)csc3C2=O)CC1
• InChI: InChI=1S/C24H29ClN2O6S2/c1-23(2,19(29)12-28)35(32,33)24(8-9-24)14-27-10-7-17-18(13-34-20(17)22(27)31)21(30)26-11-15-3-5-16(25)6-4-15/h3-6,13,19,28-29H,7-12,14H2,1-2H3,(H,26,30)
• InChIKey: IFUMNEBGBDRRSQ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide (CID 170975017) is N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide is CC(C)(C(O)CO)S(=O)(=O)C1(CN2CCc3c(C(=O)NCc4ccc(Cl)cc4)csc3C2=O)CC1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is IFUMNEBGBDRRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S2/c1-23(2,19(29)12-28)35(32,33)24(8-9-24)14-27-10-7-17-18(13-34-20(17)22(27)31)21(30)26-11-15-3-5-16(25)6-4-15/h3-6,13,19,28-29H,7-12,14H2,1-2H3,(H,26,30).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 541.09 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170975017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).