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

C26H31N3O5S2 — CID 18908930

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

ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18908930) has the molecular formula C26H31N3O5S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18908930
• Molecular Formula: C26H31N3O5S2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.17
• IUPAC Name: ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C26H31N3O5S2/c1-4-20(35-18-8-6-7-17(13-18)27-23(31)16-9-10-16)24(32)28-25-22(26(33)34-5-2)19-11-12-29(15(3)30)14-21(19)36-25/h6-8,13,16,20H,4-5,9-12,14H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: QVZKCKIQAAINOW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.69
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-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18908930) is ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)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-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is QVZKCKIQAAINOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S2/c1-4-20(35-18-8-6-7-17(13-18)27-23(31)16-9-10-16)24(32)28-25-22(26(33)34-5-2)19-11-12-29(15(3)30)14-21(19)36-25/h6-8,13,16,20H,4-5,9-12,14H2,1-3H3,(H,27,31)(H,28,32).

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

ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 4.69, 9 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-(cyclopropanecarbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18908930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).