methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate

C22H15ClN2O4S — CID 3761719

IUPACmethyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27)
InChIKeyPLHDYMBSONOSQC-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.95
Rot. Bonds5

About methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate

methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (PubChem CID 3761719) has the molecular formula C22H15ClN2O4S and a molecular weight of 438.89 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
PubChem CID3761719
Molecular FormulaC22H15ClN2O4S
Molecular Weight438.89 g/mol
Exact Mass438.04
IUPAC Namemethyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27)
InChIKeyPLHDYMBSONOSQC-UHFFFAOYSA-N
XLogP4.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
CID 2767934
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639
N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 154375130
tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
CID 67512672
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (CID 3761719) is methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is PLHDYMBSONOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27).
What are the key properties of methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3761719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).