N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide

C12H8F3N3O2S — CID 7107011

IUPACN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide
SMILESCC1=C(C#N)[C@@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H8F3N3O2S/c1-6-7(5-16)11(10(20)17-6,12(13,14)15)18-9(19)8-3-2-4-21-8/h2-4H,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyBGOWYMDCARNGRM-NSHDSACASA-N
MW315.28 g/mol
LogP1.71
Rot. Bonds2

About N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide

N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide (PubChem CID 7107011) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide
PubChem CID7107011
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC NameN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide
SMILESCC1=C(C#N)[C@@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H8F3N3O2S/c1-6-7(5-16)11(10(20)17-6,12(13,14)15)18-9(19)8-3-2-4-21-8/h2-4H,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyBGOWYMDCARNGRM-NSHDSACASA-N
XLogP1.71
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
4-chloro-N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]benzamide
CID 7303450
4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 3598826
(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 7484869
N-[(4S)-1-(2-methylpropyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]thiophene-2-carboxamide
CID 7013806
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]thiophene-2-carboxamide
CID 2223493
N-[(6R)-5-oxo-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]thiophene-2-carboxamide
CID 7013534
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
N-(2-fluoro-1-methylcyclohex-3-en-1-yl)thiophene-2-carboxamide
CID 163869327
N-(2-methylbut-3-yn-2-yl)thiophene-2-carboxamide
CID 14552694
ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate
CID 171784623
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide (CID 7107011) is N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide is CC1=C(C#N)[C@@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N1.
What is the InChIKey of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide?
The InChIKey is BGOWYMDCARNGRM-NSHDSACASA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-6-7(5-16)11(10(20)17-6,12(13,14)15)18-9(19)8-3-2-4-21-8/h2-4H,1H3,(H,17,20)(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide?
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide has a molecular weight of 315.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7107011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).