3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide

C12H12ClNOS — CID 874448

IUPAC3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C12H12ClNOS/c1-3-14-12(15)11-10(13)8-5-4-7(2)6-9(8)16-11/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyLVJNWRAKBUQZTM-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.61
Rot. Bonds2

About 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 874448) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID874448
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C12H12ClNOS/c1-3-14-12(15)11-10(13)8-5-4-7(2)6-9(8)16-11/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyLVJNWRAKBUQZTM-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide (CID 874448) is 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide is CCNC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is LVJNWRAKBUQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-3-14-12(15)11-10(13)8-5-4-7(2)6-9(8)16-11/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 253.75 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 874448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).