ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C30H31N3O3S2 — CID 3596525

About ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3596525) has the molecular formula C30H31N3O3S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 3596525
• Molecular Formula: C30H31N3O3S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.18
• IUPAC Name: ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cc(C)c3ccccc3n2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H31N3O3S2/c1-4-36-30(35)27-23-14-15-33(17-21-10-6-5-7-11-21)18-25(23)38-29(27)32-28(34)20(3)37-26-16-19(2)22-12-8-9-13-24(22)31-26/h5-13,16,20H,4,14-15,17-18H2,1-3H3,(H,32,34)
• InChIKey: UMRZHJILHQXDRH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3596525) is ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cc(C)c3ccccc3n2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is UMRZHJILHQXDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S2/c1-4-36-30(35)27-23-14-15-33(17-21-10-6-5-7-11-21)18-25(23)38-29(27)32-28(34)20(3)37-26-16-19(2)22-12-8-9-13-24(22)31-26/h5-13,16,20H,4,14-15,17-18H2,1-3H3,(H,32,34).

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

ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 545.73 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3596525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).