3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C15H13N3OS2 — CID 3562008

IUPAC3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCSC(NCc1cccnc1)=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C15H13N3OS2/c1-20-15(18-10-11-4-2-6-17-9-11)12(8-16)14(19)13-5-3-7-21-13/h2-7,9,18H,10H2,1H3
InChIKeyWYTIRQYXHKOLAN-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.21
Rot. Bonds6

About 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 3562008) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID3562008
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCSC(NCc1cccnc1)=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C15H13N3OS2/c1-20-15(18-10-11-4-2-6-17-9-11)12(8-16)14(19)13-5-3-7-21-13/h2-7,9,18H,10H2,1H3
InChIKeyWYTIRQYXHKOLAN-UHFFFAOYSA-N
XLogP3.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 11660956
N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
CID 35973505
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
N-(pyridin-3-ylmethyl)-2-(thiophene-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 52907968
N-[2-(pyridin-3-ylmethylsulfamoyl)ethyl]thiophene-2-carboxamide
CID 44995257
N-methyl-N-[[2-(pyridin-3-ylmethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 75385509
methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
CID 88706540
N-[2-chloro-5-(pyridin-3-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 26591240
N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(pyridin-3-ylmethyl)urea
CID 94017013

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 3562008) is 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is CSC(NCc1cccnc1)=C(C#N)C(=O)c1cccs1.
What is the InChIKey of 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is WYTIRQYXHKOLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-20-15(18-10-11-4-2-6-17-9-11)12(8-16)14(19)13-5-3-7-21-13/h2-7,9,18H,10H2,1H3.
What are the key properties of 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 315.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).