[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C19H16ClNO3S — CID 16528492

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c1-11-7-9-13(10-8-11)21-18(22)12(2)24-19(23)17-16(20)14-5-3-4-6-15(14)25-17/h3-10,12H,1-2H3,(H,21,22)
InChIKeyNTZQGWVRFPMKPK-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.05
Rot. Bonds4

About [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 16528492) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID16528492
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c1-11-7-9-13(10-8-11)21-18(22)12(2)24-19(23)17-16(20)14-5-3-4-6-15(14)25-17/h3-10,12H,1-2H3,(H,21,22)
InChIKeyNTZQGWVRFPMKPK-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760921
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395243

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 16528492) is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NTZQGWVRFPMKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-11-7-9-13(10-8-11)21-18(22)12(2)24-19(23)17-16(20)14-5-3-4-6-15(14)25-17/h3-10,12H,1-2H3,(H,21,22).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16528492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).