ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H30N2O5S2 — CID 18910300

About ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910300) has the molecular formula C31H30N2O5S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910300
• Molecular Formula: C31H30N2O5S2
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.16
• IUPAC Name: ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C31H30N2O5S2/c1-3-37-31(36)27-24-15-14-21(20-9-5-4-6-10-20)17-26(24)40-30(27)33-28(34)19(2)39-23-12-7-11-22(18-23)32-29(35)25-13-8-16-38-25/h4-13,16,18-19,21H,3,14-15,17H2,1-2H3,(H,32,35)(H,33,34)
• InChIKey: XHCFIMFNLFQJNC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 97.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910300) is ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XHCFIMFNLFQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-3-37-31(36)27-24-15-14-21(20-9-5-4-6-10-20)17-26(24)40-30(27)33-28(34)19(2)39-23-12-7-11-22(18-23)32-29(35)25-13-8-16-38-25/h4-13,16,18-19,21H,3,14-15,17H2,1-2H3,(H,32,35)(H,33,34).

What are the key properties of ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).