ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C103H112N6O18S10 — CID 160638851

About ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 160638851) has the molecular formula C103H112N6O18S10 and a molecular weight of 2042.72 g/mol. Its IUPAC name is ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 160638851
• Molecular Formula: C103H112N6O18S10
• Molecular Weight: 2042.72 g/mol
• Exact Mass: 2040.52
• IUPAC Name: ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: CC(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1.CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)Cc2ccsc2)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)c2ccc(CC)cc2)sc2c1CCCC2.O=C(Cc1cccs1)Nc1sc2c(c1C(=O)O)CCCC2.O=C(Cc1ccsc1)Nc1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C20H23NO3S.C19H21NO3S.2C17H19NO3S2.2C15H15NO3S2/c1-3-13-9-11-14(12-10-13)18(22)21-19-17(20(23)24-4-2)15-7-5-6-8-16(15)25-19;1-11(2)12-7-9-13(10-8-12)17(21)20-18-16(19(22)23)14-5-3-4-6-15(14)24-18;1-2-21-17(20)15-12-7-3-4-8-13(12)23-16(15)18-14(19)10-11-6-5-9-22-11;1-2-21-17(20)15-12-5-3-4-6-13(12)23-16(15)18-14(19)9-11-7-8-22-10-11;17-12(8-9-4-3-7-20-9)16-14-13(15(18)19)10-5-1-2-6-11(10)21-14;17-12(7-9-5-6-20-8-9)16-14-13(15(18)19)10-3-1-2-4-11(10)21-14/h9-12H,3-8H2,1-2H3,(H,21,22);7-11H,3-6H2,1-2H3,(H,20,21)(H,22,23);5-6,9H,2-4,7-8,10H2,1H3,(H,18,19);7-8,10H,2-6,9H2,1H3,(H,18,19);3-4,7H,1-2,5-6,8H2,(H,16,17)(H,18,19);5-6,8H,1-4,7H2,(H,16,17)(H,18,19)
• InChIKey: RIXAMCQNIPKNDU-UHFFFAOYSA-N
• XLogP: 24.55
• TPSA: 365.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.72
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 160638851) is ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1.CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)Cc2ccsc2)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)c2ccc(CC)cc2)sc2c1CCCC2.O=C(Cc1cccs1)Nc1sc2c(c1C(=O)O)CCCC2.O=C(Cc1ccsc1)Nc1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is RIXAMCQNIPKNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.C19H21NO3S.2C17H19NO3S2.2C15H15NO3S2/c1-3-13-9-11-14(12-10-13)18(22)21-19-17(20(23)24-4-2)15-7-5-6-8-16(15)25-19;1-11(2)12-7-9-13(10-8-12)17(21)20-18-16(19(22)23)14-5-3-4-6-15(14)24-18;1-2-21-17(20)15-12-7-3-4-8-13(12)23-16(15)18-14(19)10-11-6-5-9-22-11;1-2-21-17(20)15-12-5-3-4-6-13(12)23-16(15)18-14(19)9-11-7-8-22-10-11;17-12(8-9-4-3-7-20-9)16-14-13(15(18)19)10-5-1-2-6-11(10)21-14;17-12(7-9-5-6-20-8-9)16-14-13(15(18)19)10-3-1-2-4-11(10)21-14/h9-12H,3-8H2,1-2H3,(H,21,22);7-11H,3-6H2,1-2H3,(H,20,21)(H,22,23);5-6,9H,2-4,7-8,10H2,1H3,(H,18,19);7-8,10H,2-6,9H2,1H3,(H,18,19);3-4,7H,1-2,5-6,8H2,(H,16,17)(H,18,19);5-6,8H,1-4,7H2,(H,16,17)(H,18,19).

What are the key properties of ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 2042.72 g/mol, XLogP of 24.55, 27 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-ethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid;2-[(2-thiophen-3-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 160638851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).