2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide

C30H32ClFN6O5S2 — CID 90994620

About 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide

2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 90994620) has the molecular formula C30H32ClFN6O5S2 and a molecular weight of 675.21 g/mol. Its IUPAC name is 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide
• PubChem CID: 90994620
• Molecular Formula: C30H32ClFN6O5S2
• Molecular Weight: 675.21 g/mol
• Exact Mass: 674.15
• IUPAC Name: 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide
• SMILES: CC(C(=O)NCCN(C)C)N(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
• InChI: InChI=1S/C30H32ClFN6O5S2/c1-19(28(40)33-13-16-35(2)3)38(45(42,43)27-17-20-9-12-25(31)34-29(20)44-27)24-7-6-15-37(30(24)41)23-11-10-21(18-22(23)32)36-14-5-4-8-26(36)39/h4-5,8-12,14,17-19,24H,6-7,13,15-16H2,1-3H3,(H,33,40)
• InChIKey: DARHVMXOPLSPSC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 124.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.21
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide?

The IUPAC name of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide (CID 90994620) is 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide.

What is the SMILES notation for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide?

The canonical SMILES for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide is CC(C(=O)NCCN(C)C)N(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1.

What is the InChIKey of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide?

The InChIKey is DARHVMXOPLSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O5S2/c1-19(28(40)33-13-16-35(2)3)38(45(42,43)27-17-20-9-12-25(31)34-29(20)44-27)24-7-6-15-37(30(24)41)23-11-10-21(18-22(23)32)36-14-5-4-8-26(36)39/h4-5,8-12,14,17-19,24H,6-7,13,15-16H2,1-3H3,(H,33,40).

What are the key properties of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide?

2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 675.21 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 90994620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).