[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C19H14ClNO5S — CID 8761352

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H14ClNO5S/c1-25-18(23)11-6-8-12(9-7-11)21-15(22)10-26-19(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,22)
InChIKeyYZFYXLBWRCBRES-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8761352) has the molecular formula C19H14ClNO5S and a molecular weight of 403.84 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8761352
Molecular FormulaC19H14ClNO5S
Molecular Weight403.84 g/mol
Exact Mass403.03
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H14ClNO5S/c1-25-18(23)11-6-8-12(9-7-11)21-15(22)10-26-19(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,22)
InChIKeyYZFYXLBWRCBRES-UHFFFAOYSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528482
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8761352) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YZFYXLBWRCBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S/c1-25-18(23)11-6-8-12(9-7-11)21-15(22)10-26-19(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 403.84 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).