methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C33H33N3O4S2 — CID 18911361

About methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911361) has the molecular formula C33H33N3O4S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911361
• Molecular Formula: C33H33N3O4S2
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.19
• IUPAC Name: methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C33H33N3O4S2/c1-21-9-7-12-24(17-21)31(38)34-25-13-8-14-26(18-25)41-22(2)30(37)35-32-29(33(39)40-3)27-15-16-36(20-28(27)42-32)19-23-10-5-4-6-11-23/h4-14,17-18,22H,15-16,19-20H2,1-3H3,(H,34,38)(H,35,37)
• InChIKey: XCWYIGHULNNCSN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911361) is methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is XCWYIGHULNNCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S2/c1-21-9-7-12-24(17-21)31(38)34-25-13-8-14-26(18-25)41-22(2)30(37)35-32-29(33(39)40-3)27-15-16-36(20-28(27)42-32)19-23-10-5-4-6-11-23/h4-14,17-18,22H,15-16,19-20H2,1-3H3,(H,34,38)(H,35,37).

What are the key properties of methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 599.78 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).