chloro 3-methyl-1-benzothiophene-2-carboxylate

C10H7ClO2S — CID 54436811

IUPACchloro 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCl)sc2ccccc12
InChIInChI=1S/C10H7ClO2S/c1-6-7-4-2-3-5-8(7)14-9(6)10(12)13-11/h2-5H,1H3
InChIKeyWLHRWNPFPGVRGH-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.52
Rot. Bonds1

About chloro 3-methyl-1-benzothiophene-2-carboxylate

chloro 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 54436811) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is chloro 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namechloro 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID54436811
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Namechloro 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCl)sc2ccccc12
InChIInChI=1S/C10H7ClO2S/c1-6-7-4-2-3-5-8(7)14-9(6)10(12)13-11/h2-5H,1H3
InChIKeyWLHRWNPFPGVRGH-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426445
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 5-[(3-methyl-1-benzothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 8666323
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353

Frequently Asked Questions

What is the IUPAC name of chloro 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of chloro 3-methyl-1-benzothiophene-2-carboxylate (CID 54436811) is chloro 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for chloro 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for chloro 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCl)sc2ccccc12.
What is the InChIKey of chloro 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WLHRWNPFPGVRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-6-7-4-2-3-5-8(7)14-9(6)10(12)13-11/h2-5H,1H3.
What are the key properties of chloro 3-methyl-1-benzothiophene-2-carboxylate?
chloro 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 54436811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).