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

C25H29N3O5S2 — CID 18908864

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

ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18908864) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18908864
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)C3CC3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C25H29N3O5S2/c1-4-33-25(32)21-19-10-11-28(15(3)29)13-20(19)35-24(21)27-22(30)14(2)34-18-7-5-6-17(12-18)26-23(31)16-8-9-16/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: YPTBOFLUNQADEF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.30
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]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18908864) is ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-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]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

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

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

The InChIKey is YPTBOFLUNQADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-4-33-25(32)21-19-10-11-28(15(3)29)13-20(19)35-24(21)27-22(30)14(2)34-18-7-5-6-17(12-18)26-23(31)16-8-9-16/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,26,31)(H,27,30).

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

ethyl 6-acetyl-2-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.30, 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-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18908864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).