2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid

C13H11FN2O2S — CID 135380242

IUPAC2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
SMILESCc1cc(F)cc2c(CCNC(=O)O)c(C#N)sc12
InChIInChI=1S/C13H11FN2O2S/c1-7-4-8(14)5-10-9(2-3-16-13(17)18)11(6-15)19-12(7)10/h4-5,16H,2-3H2,1H3,(H,17,18)
InChIKeyIIJVWCDKWZPLAA-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.03
Rot. Bonds3

About 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid

2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid (PubChem CID 135380242) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
PubChem CID135380242
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
SMILESCc1cc(F)cc2c(CCNC(=O)O)c(C#N)sc12
InChIInChI=1S/C13H11FN2O2S/c1-7-4-8(14)5-10-9(2-3-16-13(17)18)11(6-15)19-12(7)10/h4-5,16H,2-3H2,1H3,(H,17,18)
InChIKeyIIJVWCDKWZPLAA-UHFFFAOYSA-N
XLogP3.03
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Aminoethyl)-5-fluoro-7-methyl-1-benzothiophene-2-carbonitrile
CID 135380479
2-(6-Fluoro-1-benzothiophen-4-yl)ethylcarbamic acid
CID 135380973
2-[7-(Trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid
CID 135381428
2-(4-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381438
2-(7-Fluoro-1-benzothiophen-5-yl)ethylcarbamic acid
CID 135381549
tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate
CID 142472655
5-Fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-1-benzothiophene-7-carbonitrile
CID 176197000
2-(1-Benzothiophen-2-yl)ethylcarbamic acid
CID 20074902
Methyl [2-(2-methylbenzo[b]thien-3-yl)ethyl]-carbamate
CID 20779978
2-(2-Methyl-1-benzothiophen-3-yl)ethylcarbamic acid
CID 22491684
Tert-butyl[(3-cyano-1-benzothiophene-7-yl)methyl]carbamate
CID 68241440
2-(1-Benzothiophen-3-yl)ethylcarbamic acid
CID 69005907

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The IUPAC name of 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid (CID 135380242) is 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The canonical SMILES for 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid is Cc1cc(F)cc2c(CCNC(=O)O)c(C#N)sc12.
What is the InChIKey of 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
The InChIKey is IIJVWCDKWZPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-4-8(14)5-10-9(2-3-16-13(17)18)11(6-15)19-12(7)10/h4-5,16H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid?
2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid has a molecular weight of 278.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid is sourced from PubChem (CID 135380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).