2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide

C16H19N3OS — CID 78831190

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H19N3OS/c1-3-8-18-15(20)11(2)21-16-13(10-17)9-12-6-4-5-7-14(12)19-16/h3,9,11H,1,4-8H2,2H3,(H,18,20)
InChIKeyFPSQLPIOTHCAHR-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.61
Rot. Bonds5

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 78831190) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
PubChem CID78831190
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H19N3OS/c1-3-8-18-15(20)11(2)21-16-13(10-17)9-12-6-4-5-7-14(12)19-16/h3,9,11H,1,4-8H2,2H3,(H,18,20)
InChIKeyFPSQLPIOTHCAHR-UHFFFAOYSA-N
XLogP2.61
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23858829
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzamide
CID 23743394
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-prop-2-enylpropanamide
CID 18091488
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 78835689
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 78831193
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23772485
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78831031

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 78831190) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is FPSQLPIOTHCAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-8-18-15(20)11(2)21-16-13(10-17)9-12-6-4-5-7-14(12)19-16/h3,9,11H,1,4-8H2,2H3,(H,18,20).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 301.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 78831190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).