ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate

C31H26N2O7S — CID 4863754

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H26N2O7S/c1-5-40-31(37)26-25(18-13-14-23(38-3)24(16-18)39-4)17(2)41-28(26)32-27(34)19-9-8-10-20(15-19)33-29(35)21-11-6-7-12-22(21)30(33)36/h6-16H,5H2,1-4H3,(H,32,34)
InChIKeyKOUWMFSCLLHKEX-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.97
Rot. Bonds8

About ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 4863754) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID4863754
Molecular FormulaC31H26N2O7S
Molecular Weight570.62 g/mol
Exact Mass570.15
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H26N2O7S/c1-5-40-31(37)26-25(18-13-14-23(38-3)24(16-18)39-4)17(2)41-28(26)32-27(34)19-9-8-10-20(15-19)33-29(35)21-11-6-7-12-22(21)30(33)36/h6-16H,5H2,1-4H3,(H,32,34)
InChIKeyKOUWMFSCLLHKEX-UHFFFAOYSA-N
XLogP5.97
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
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CID 2205035
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
3-(1,3-dioxoisoindol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1192525
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19197406
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate (CID 4863754) is ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)sc(C)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is KOUWMFSCLLHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-5-40-31(37)26-25(18-13-14-23(38-3)24(16-18)39-4)17(2)41-28(26)32-27(34)19-9-8-10-20(15-19)33-29(35)21-11-6-7-12-22(21)30(33)36/h6-16H,5H2,1-4H3,(H,32,34).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4863754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).