(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide

C20H19ClN2OS — CID 163602853

IUPAC(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide
SMILESCCC(CC(=O)Nc1ccc2cncc(Cl)c2c1)c1cccc(S)c1
InChIInChI=1S/C20H19ClN2OS/c1-2-13(14-4-3-5-17(25)8-14)9-20(24)23-16-7-6-15-11-22-12-19(21)18(15)10-16/h3-8,10-13,25H,2,9H2,1H3,(H,23,24)
InChIKeyGZECQDRKDLHGRX-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.70
Rot. Bonds5

About (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide

(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide (PubChem CID 163602853) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide.

Molecular Properties

Compound Name(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide
PubChem CID163602853
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide
SMILESCCC(CC(=O)Nc1ccc2cncc(Cl)c2c1)c1cccc(S)c1
InChIInChI=1S/C20H19ClN2OS/c1-2-13(14-4-3-5-17(25)8-14)9-20(24)23-16-7-6-15-11-22-12-19(21)18(15)10-16/h3-8,10-13,25H,2,9H2,1H3,(H,23,24)
InChIKeyGZECQDRKDLHGRX-UHFFFAOYSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
3,3-dichloro-N-(3,4-dichlorophenyl)propanamide
CID 67062966
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
N-isoquinolin-6-ylbutanamide
CID 118007953
ethyl N-(4-methylisoquinolin-6-yl)carbamate
CID 22674159
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
(3R)-N-[[3-(carbamoylamino)phenyl]methyl]-3-phenylpentanamide
CID 95319075
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide?
The IUPAC name of (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide (CID 163602853) is (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide.
What is the SMILES notation for (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide?
The canonical SMILES for (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide is CCC(CC(=O)Nc1ccc2cncc(Cl)c2c1)c1cccc(S)c1.
What is the InChIKey of (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide?
The InChIKey is GZECQDRKDLHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-2-13(14-4-3-5-17(25)8-14)9-20(24)23-16-7-6-15-11-22-12-19(21)18(15)10-16/h3-8,10-13,25H,2,9H2,1H3,(H,23,24).
What are the key properties of (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide?
(3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide has a molecular weight of 370.91 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloroisoquinolin-6-yl)-3-(3-sulfanylphenyl)pentanamide is sourced from PubChem (CID 163602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).