ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H29N3O5S2 — CID 18911273

About ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911273) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911273
• Molecular Formula: C28H29N3O5S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.15
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3C)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C28H29N3O5S2/c1-4-36-28(35)25-22-12-13-31(18(3)32)15-23(22)38-27(25)30-24(33)16-37-20-10-7-9-19(14-20)29-26(34)21-11-6-5-8-17(21)2/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: TXLYFPRGFJAFSD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911273) is ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3C)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is TXLYFPRGFJAFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-4-36-28(35)25-22-12-13-31(18(3)32)15-23(22)38-27(25)30-24(33)16-37-20-10-7-9-19(14-20)29-26(34)21-11-6-5-8-17(21)2/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,29,34)(H,30,33).

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

ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).