(4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C25H23N3O2S2 — CID 1265956

About (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1265956) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1265956
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C25H23N3O2S2/c1-14-5-3-7-21(26-14)28-25(30)22-15(2)27-18-11-17(20-6-4-9-32-20)12-19(29)24(18)23(22)16-8-10-31-13-16/h3-10,13,17,23,27H,11-12H2,1-2H3,(H,26,28,30)/t17-,23-/m1/s1
• InChIKey: YUKKGPMZXVCBGI-UZUQRXQVSA-N
• XLogP: 5.51
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1265956) is (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1.

What is the InChIKey of (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is YUKKGPMZXVCBGI-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-14-5-3-7-21(26-14)28-25(30)22-15(2)27-18-11-17(20-6-4-9-32-20)12-19(29)24(18)23(22)16-8-10-31-13-16/h3-10,13,17,23,27H,11-12H2,1-2H3,(H,26,28,30)/t17-,23-/m1/s1.

What are the key properties of (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).