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

C18H12ClF2NO3S2 — CID 4009733

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H12ClF2NO3S2/c19-15-12-3-1-2-4-13(12)27-16(15)17(24)25-9-14(23)22-10-5-7-11(8-6-10)26-18(20)21/h1-8,18H,9H2,(H,22,23)
InChIKeyJOLZYWAHLOJMES-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.66
Rot. Bonds6

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4009733) has the molecular formula C18H12ClF2NO3S2 and a molecular weight of 427.88 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4009733
Molecular FormulaC18H12ClF2NO3S2
Molecular Weight427.88 g/mol
Exact Mass426.99
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H12ClF2NO3S2/c19-15-12-3-1-2-4-13(12)27-16(15)17(24)25-9-14(23)22-10-5-7-11(8-6-10)26-18(20)21/h1-8,18H,9H2,(H,22,23)
InChIKeyJOLZYWAHLOJMES-UHFFFAOYSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4009733) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is JOLZYWAHLOJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO3S2/c19-15-12-3-1-2-4-13(12)27-16(15)17(24)25-9-14(23)22-10-5-7-11(8-6-10)26-18(20)21/h1-8,18H,9H2,(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 427.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).