ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H29ClN2O3S2 — CID 41086852

About ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41086852) has the molecular formula C23H29ClN2O3S2 and a molecular weight of 481.08 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 41086852
• Molecular Formula: C23H29ClN2O3S2
• Molecular Weight: 481.08 g/mol
• Exact Mass: 480.13
• IUPAC Name: ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCCSc2ccc(Cl)cc2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C23H29ClN2O3S2/c1-4-29-23(28)21-18-11-12-26(15(2)3)14-19(18)31-22(21)25-20(27)6-5-13-30-17-9-7-16(24)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,25,27)
• InChIKey: IACROSZYEURFNS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.08
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41086852) is ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCSc2ccc(Cl)cc2)sc2c1CCN(C(C)C)C2.

What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is IACROSZYEURFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S2/c1-4-29-23(28)21-18-11-12-26(15(2)3)14-19(18)31-22(21)25-20(27)6-5-13-30-17-9-7-16(24)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,25,27).

What are the key properties of ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 481.08 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41086852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).