[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C20H15ClN2O4S — CID 7491904

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN2O4S/c21-14-5-2-7-16(11-14)22-18(24)12-27-20(26)13-4-1-6-15(10-13)23-19(25)17-8-3-9-28-17/h1-11H,12H2,(H,22,24)(H,23,25)
InChIKeySXHYVPPXPWPAEU-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.45
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7491904) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7491904
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN2O4S/c21-14-5-2-7-16(11-14)22-18(24)12-27-20(26)13-4-1-6-15(10-13)23-19(25)17-8-3-9-28-17/h1-11H,12H2,(H,22,24)(H,23,25)
InChIKeySXHYVPPXPWPAEU-UHFFFAOYSA-N
XLogP4.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888732
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118810
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817579
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 7491904) is [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is SXHYVPPXPWPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c21-14-5-2-7-16(11-14)22-18(24)12-27-20(26)13-4-1-6-15(10-13)23-19(25)17-8-3-9-28-17/h1-11H,12H2,(H,22,24)(H,23,25).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 414.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7491904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).