methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate

C20H14Cl2N2O4S — CID 5341379

IUPACmethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H14Cl2N2O4S/c1-28-20(27)13-6-4-11(9-15(13)23-19(26)17-3-2-8-29-17)18(25)24-16-10-12(21)5-7-14(16)22/h2-10H,1H3,(H,23,26)(H,24,25)
InChIKeyCGADGUAVJISXLZ-UHFFFAOYSA-N
MW449.32 g/mol
LogP5.35
Rot. Bonds5

About methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 5341379) has the molecular formula C20H14Cl2N2O4S and a molecular weight of 449.32 g/mol. Its IUPAC name is methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
PubChem CID5341379
Molecular FormulaC20H14Cl2N2O4S
Molecular Weight449.32 g/mol
Exact Mass448.01
IUPAC Namemethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H14Cl2N2O4S/c1-28-20(27)13-6-4-11(9-15(13)23-19(26)17-3-2-8-29-17)18(25)24-16-10-12(21)5-7-14(16)22/h2-10H,1H3,(H,23,26)(H,24,25)
InChIKeyCGADGUAVJISXLZ-UHFFFAOYSA-N
XLogP5.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
CID 4850828
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 171985742
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879705
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate (CID 5341379) is methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate is COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccs1.
What is the InChIKey of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is CGADGUAVJISXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4S/c1-28-20(27)13-6-4-11(9-15(13)23-19(26)17-3-2-8-29-17)18(25)24-16-10-12(21)5-7-14(16)22/h2-10H,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate?
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 449.32 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 5341379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).