N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide

C18H14F3NO2S — CID 1489343

IUPACN-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2c(c1)C(=O)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)CS2
InChIInChI=1S/C18H14F3NO2S/c1-10-5-6-15-13(7-10)16(23)14(9-25-15)22-17(24)11-3-2-4-12(8-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyAKEFUJRAUKXNFW-CQSZACIVSA-N
MW365.38 g/mol
LogP4.10
Rot. Bonds2

About N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 1489343) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID1489343
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC NameN-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2c(c1)C(=O)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)CS2
InChIInChI=1S/C18H14F3NO2S/c1-10-5-6-15-13(7-10)16(23)14(9-25-15)22-17(24)11-3-2-4-12(8-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyAKEFUJRAUKXNFW-CQSZACIVSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
CID 170294053
N-(2-methylpiperidin-3-yl)-3-(trifluoromethyl)benzamide
CID 79041877
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
N-[4-[amino-(4-methylphenyl)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 67186006
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
N-(3-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 79886276
N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
N-(3-amino-2,2-dimethylcyclobutyl)-3-(trifluoromethyl)benzamide
CID 114632488
N-[(4R)-2-oxoazepan-4-yl]-3-(trifluoromethyl)benzamide
CID 18648125
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide (CID 1489343) is N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide is Cc1ccc2c(c1)C(=O)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)CS2.
What is the InChIKey of N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AKEFUJRAUKXNFW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c1-10-5-6-15-13(7-10)16(23)14(9-25-15)22-17(24)11-3-2-4-12(8-11)18(19,20)21/h2-8,14H,9H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide?
N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 365.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 1489343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).