ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H28N2O4S3 — CID 18911199

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

ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911199) has the molecular formula C30H28N2O4S3 and a molecular weight of 576.77 g/mol. Its IUPAC name is ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18911199
• Molecular Formula: C30H28N2O4S3
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.12
• IUPAC Name: ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C30H28N2O4S3/c1-2-36-30(35)25-22-14-6-7-15-23(22)39-29(25)32-28(34)26(19-10-4-3-5-11-19)38-21-13-8-12-20(18-21)31-27(33)24-16-9-17-37-24/h3-5,8-13,16-18,26H,2,6-7,14-15H2,1H3,(H,31,33)(H,32,34)
• InChIKey: CITCIOXCORPEHK-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911199) is ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)sc2c1CCCC2.

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

The InChIKey is CITCIOXCORPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S3/c1-2-36-30(35)25-22-14-6-7-15-23(22)39-29(25)32-28(34)26(19-10-4-3-5-11-19)38-21-13-8-12-20(18-21)31-27(33)24-16-9-17-37-24/h3-5,8-13,16-18,26H,2,6-7,14-15H2,1H3,(H,31,33)(H,32,34).

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

ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 576.77 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).