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

C30H33N3O5S2 — CID 18911042

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

ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911042) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911042
• Molecular Formula: C30H33N3O5S2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.19
• IUPAC Name: ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)Cc3ccccc3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C30H33N3O5S2/c1-4-24(39-22-13-9-12-21(17-22)31-26(35)16-20-10-7-6-8-11-20)28(36)32-29-27(30(37)38-5-2)23-14-15-33(19(3)34)18-25(23)40-29/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: KVBBFGXOKLQLRO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.52
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-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911042) is ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)Cc3ccccc3)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is KVBBFGXOKLQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S2/c1-4-24(39-22-13-9-12-21(17-22)31-26(35)16-20-10-7-6-8-11-20)28(36)32-29-27(30(37)38-5-2)23-14-15-33(19(3)34)18-25(23)40-29/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,31,35)(H,32,36).

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

ethyl 6-acetyl-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 5.52, 10 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-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).