[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H15ClFNO4S — CID 46617448

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H15ClFNO4S/c1-10(18(23)22-12-4-6-13(25-2)7-5-12)26-19(24)17-16(20)14-8-3-11(21)9-15(14)27-17/h3-10H,1-2H3,(H,22,23)
InChIKeyRWTHPWNFYPDHQU-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.89
Rot. Bonds5

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 46617448) has the molecular formula C19H15ClFNO4S and a molecular weight of 407.85 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID46617448
Molecular FormulaC19H15ClFNO4S
Molecular Weight407.85 g/mol
Exact Mass407.04
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H15ClFNO4S/c1-10(18(23)22-12-4-6-13(25-2)7-5-12)26-19(24)17-16(20)14-8-3-11(21)9-15(14)27-17/h3-10H,1-2H3,(H,22,23)
InChIKeyRWTHPWNFYPDHQU-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529198
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762646
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(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-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4047598
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2378697

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 46617448) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is RWTHPWNFYPDHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4S/c1-10(18(23)22-12-4-6-13(25-2)7-5-12)26-19(24)17-16(20)14-8-3-11(21)9-15(14)27-17/h3-10H,1-2H3,(H,22,23).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46617448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).