[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate

C15H14ClNO3S — CID 42981071

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C15H14ClNO3S/c1-9-4-3-5-11(8-9)17-14(18)10(2)20-15(19)12-6-7-13(16)21-12/h3-8,10H,1-2H3,(H,17,18)
InChIKeyOCKPCXMBFBRHOB-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.89
Rot. Bonds4

About [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate

[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate (PubChem CID 42981071) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
PubChem CID42981071
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C15H14ClNO3S/c1-9-4-3-5-11(8-9)17-14(18)10(2)20-15(19)12-6-7-13(16)21-12/h3-8,10H,1-2H3,(H,17,18)
InChIKeyOCKPCXMBFBRHOB-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511113
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate (CID 42981071) is [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate is Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
The InChIKey is OCKPCXMBFBRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9-4-3-5-11(8-9)17-14(18)10(2)20-15(19)12-6-7-13(16)21-12/h3-8,10H,1-2H3,(H,17,18).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 42981071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).