N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide

C28H27N3O4S2 — CID 4002515

About N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide (PubChem CID 4002515) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide
• PubChem CID: 4002515
• Molecular Formula: C28H27N3O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide
• SMILES: COc1ccc(C2c3ccsc3CCN2C(=O)CN(C2CC2)S(=O)(=O)c2cccc3cccnc23)cc1
• InChI: InChI=1S/C28H27N3O4S2/c1-35-22-11-7-20(8-12-22)28-23-14-17-36-24(23)13-16-30(28)26(32)18-31(21-9-10-21)37(33,34)25-6-2-4-19-5-3-15-29-27(19)25/h2-8,11-12,14-15,17,21,28H,9-10,13,16,18H2,1H3
• InChIKey: QFDPHHOOBXJAOS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide (CID 4002515) is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide?

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide is COc1ccc(C2c3ccsc3CCN2C(=O)CN(C2CC2)S(=O)(=O)c2cccc3cccnc23)cc1.

What is the InChIKey of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide?

The InChIKey is QFDPHHOOBXJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-35-22-11-7-20(8-12-22)28-23-14-17-36-24(23)13-16-30(28)26(32)18-31(21-9-10-21)37(33,34)25-6-2-4-19-5-3-15-29-27(19)25/h2-8,11-12,14-15,17,21,28H,9-10,13,16,18H2,1H3.

What are the key properties of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide?

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide has a molecular weight of 533.68 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 4002515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).