ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H30N2O4S2 — CID 18908955

About ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18908955) has the molecular formula C29H30N2O4S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18908955
• Molecular Formula: C29H30N2O4S2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.16
• IUPAC Name: ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)C3CC3)c2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C29H30N2O4S2/c1-2-35-29(34)24-22-13-6-7-14-23(22)37-28(24)31-27(33)25(18-9-4-3-5-10-18)36-21-12-8-11-20(17-21)30-26(32)19-15-16-19/h3-5,8-12,17,19,25H,2,6-7,13-16H2,1H3,(H,30,32)(H,31,33)
• InChIKey: HOPORYMQSMNNAZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18908955) is ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)C3CC3)c2)c2ccccc2)sc2c1CCCC2.

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

The InChIKey is HOPORYMQSMNNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S2/c1-2-35-29(34)24-22-13-6-7-14-23(22)37-28(24)31-27(33)25(18-9-4-3-5-10-18)36-21-12-8-11-20(17-21)30-26(32)19-15-16-19/h3-5,8-12,17,19,25H,2,6-7,13-16H2,1H3,(H,30,32)(H,31,33).

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

ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18908955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).