(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H22FN3O2S — CID 155533721

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccs1
InChIInChI=1S/C25H22FN3O2S/c1-15(2)14-29-23(21-8-5-11-32-21)22(18-6-3-4-7-19(18)25(29)31)24(30)28-17-9-10-20(26)16(12-17)13-27/h3-12,15,22-23H,14H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyWXBFOIUQVWVGKW-XZOQPEGZSA-N
MW447.54 g/mol
LogP5.33
Rot. Bonds5

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155533721) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155533721
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccs1
InChIInChI=1S/C25H22FN3O2S/c1-15(2)14-29-23(21-8-5-11-32-21)22(18-6-3-4-7-19(18)25(29)31)24(30)28-17-9-10-20(26)16(12-17)13-27/h3-12,15,22-23H,14H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyWXBFOIUQVWVGKW-XZOQPEGZSA-N
XLogP5.33
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155512662
N-(3,4-dimethylphenyl)-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]thiophene-2-carboxamide
CID 1395591
N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 11167861
4-Tert-butyl-N-[1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-YL]benzamide
CID 16028117
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[[2-(2-thienyl)acetyl]amino]-4H-isoquinoline-4-carboxamide
CID 57389418
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276303
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 979496
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 1063185
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 1063766

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155533721) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WXBFOIUQVWVGKW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-15(2)14-29-23(21-8-5-11-32-21)22(18-6-3-4-7-19(18)25(29)31)24(30)28-17-9-10-20(26)16(12-17)13-27/h3-12,15,22-23H,14H2,1-2H3,(H,28,30)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155533721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).