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

C30H33N3O5S2 — CID 18909095

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

ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18909095) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18909095
• Molecular Formula: C30H33N3O5S2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.19
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)c2ccccc2)c1
• InChI: InChI=1S/C30H33N3O5S2/c1-4-10-25(35)31-21-13-9-14-22(17-21)39-27(20-11-7-6-8-12-20)28(36)32-29-26(30(37)38-5-2)23-15-16-33(19(3)34)18-24(23)40-29/h6-9,11-14,17,27H,4-5,10,15-16,18H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: DPQPDIWYQIUCEW-UHFFFAOYSA-N
• XLogP: 6.04
• 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	6.04
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-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18909095) is ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)c2ccccc2)c1.

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

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

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

ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 6.04, 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-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18909095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).