3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C15H13ClF3NOS — CID 71897463

IUPAC3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C1CC1
InChIInChI=1S/C15H13ClF3NOS/c1-7(8-2-3-8)20-14(21)13-12(16)10-5-4-9(15(17,18)19)6-11(10)22-13/h4-8H,2-3H2,1H3,(H,20,21)
InChIKeyRDIBNAZYKCIBDE-UHFFFAOYSA-N
MW347.79 g/mol
LogP5.10
Rot. Bonds3

About 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71897463) has the molecular formula C15H13ClF3NOS and a molecular weight of 347.79 g/mol. Its IUPAC name is 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID71897463
Molecular FormulaC15H13ClF3NOS
Molecular Weight347.79 g/mol
Exact Mass347.04
IUPAC Name3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C1CC1
InChIInChI=1S/C15H13ClF3NOS/c1-7(8-2-3-8)20-14(21)13-12(16)10-5-4-9(15(17,18)19)6-11(10)22-13/h4-8H,2-3H2,1H3,(H,20,21)
InChIKeyRDIBNAZYKCIBDE-UHFFFAOYSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 17330653
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 167968392
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 98689879
3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897034
3-chloro-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 97009690
3-chloro-N-(4-oxo-1H-pyridin-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 56797048
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4681139
3-amino-N-(1-cyclopropylethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81309556
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 71897463) is 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl)C1CC1.
What is the InChIKey of 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RDIBNAZYKCIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NOS/c1-7(8-2-3-8)20-14(21)13-12(16)10-5-4-9(15(17,18)19)6-11(10)22-13/h4-8H,2-3H2,1H3,(H,20,21).
What are the key properties of 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 347.79 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71897463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).