N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide

C25H29ClN4O3S — CID 90836479

About N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide

N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 90836479) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide
• PubChem CID: 90836479
• Molecular Formula: C25H29ClN4O3S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide
• SMILES: Cc1c(CN(C)[C@@H](C)C2CCNC2=O)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
• InChI: InChI=1S/C25H29ClN4O3S/c1-14-20(13-29(3)15(2)18-9-10-27-24(18)32)34-23-21(14)30(4)12-19(22(23)31)25(33)28-11-16-5-7-17(26)8-6-16/h5-8,12,15,18H,9-11,13H2,1-4H3,(H,27,32)(H,28,33)/t15-,18?/m0/s1
• InChIKey: PKAWYVWTRFIAMN-BUSXIPJBSA-N
• XLogP: 3.45
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 90836479) is N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide is Cc1c(CN(C)[C@@H](C)C2CCNC2=O)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The InChIKey is PKAWYVWTRFIAMN-BUSXIPJBSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-14-20(13-29(3)15(2)18-9-10-27-24(18)32)34-23-21(14)30(4)12-19(22(23)31)25(33)28-11-16-5-7-17(26)8-6-16/h5-8,12,15,18H,9-11,13H2,1-4H3,(H,27,32)(H,28,33)/t15-,18?/m0/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide?

N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 90836479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).