(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide

C18H18FN3OS — CID 68636426

IUPAC(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
SMILESC[C@@H](CC(=O)Nc1sc2c(c1C#N)CCNC2)c1cccc(F)c1
InChIInChI=1S/C18H18FN3OS/c1-11(12-3-2-4-13(19)8-12)7-17(23)22-18-15(9-20)14-5-6-21-10-16(14)24-18/h2-4,8,11,21H,5-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyBEZFLNAIOZBPFS-NSHDSACASA-N
MW343.43 g/mol
LogP3.54
Rot. Bonds4

About (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide

(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide (PubChem CID 68636426) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
PubChem CID68636426
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
SMILESC[C@@H](CC(=O)Nc1sc2c(c1C#N)CCNC2)c1cccc(F)c1
InChIInChI=1S/C18H18FN3OS/c1-11(12-3-2-4-13(19)8-12)7-17(23)22-18-15(9-20)14-5-6-21-10-16(14)24-18/h2-4,8,11,21H,5-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyBEZFLNAIOZBPFS-NSHDSACASA-N
XLogP3.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-fluorobenzamide
CID 43430836
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636774
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636771
(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
CID 68636696
3-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide
CID 68634738
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-fluorobenzamide
CID 43430864
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)but-3-ynamide
CID 114028602
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-thiophen-2-ylpropanamide
CID 68636768
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-pyridin-3-ylacetamide
CID 62688841
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylsulfonylpropanamide
CID 104520627
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1-ethylpyrrole-2-carboxamide
CID 43638963

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide?
The IUPAC name of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide (CID 68636426) is (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide.
What is the SMILES notation for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide?
The canonical SMILES for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide is C[C@@H](CC(=O)Nc1sc2c(c1C#N)CCNC2)c1cccc(F)c1.
What is the InChIKey of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide?
The InChIKey is BEZFLNAIOZBPFS-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-11(12-3-2-4-13(19)8-12)7-17(23)22-18-15(9-20)14-5-6-21-10-16(14)24-18/h2-4,8,11,21H,5-7,10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide?
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide has a molecular weight of 343.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide is sourced from PubChem (CID 68636426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).