ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

C30H24N2O5S2 — CID 110503273

IUPACethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C30H24N2O5S2/c1-3-37-30(34)26-24(20-12-14-21(15-13-20)32(35)36)17-38-29(26)31-28(33)27-23(16-19-10-8-18(2)9-11-19)22-6-4-5-7-25(22)39-27/h4-15,17H,3,16H2,1-2H3,(H,31,33)
InChIKeyBPLGLJPBBGBWNC-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.87
Rot. Bonds8

About ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 110503273) has the molecular formula C30H24N2O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID110503273
Molecular FormulaC30H24N2O5S2
Molecular Weight556.67 g/mol
Exact Mass556.11
IUPAC Nameethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C30H24N2O5S2/c1-3-37-30(34)26-24(20-12-14-21(15-13-20)32(35)36)17-38-29(26)31-28(33)27-23(16-19-10-8-18(2)9-11-19)22-6-4-5-7-25(22)39-27/h4-15,17H,3,16H2,1-2H3,(H,31,33)
InChIKeyBPLGLJPBBGBWNC-UHFFFAOYSA-N
XLogP7.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503276
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503290
methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503376
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
N-(4-tert-butyl-3-cyanothiophen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110503293
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 110503273) is ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is BPLGLJPBBGBWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S2/c1-3-37-30(34)26-24(20-12-14-21(15-13-20)32(35)36)17-38-29(26)31-28(33)27-23(16-19-10-8-18(2)9-11-19)22-6-4-5-7-25(22)39-27/h4-15,17H,3,16H2,1-2H3,(H,31,33).
What are the key properties of ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).