3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile

C14H12N4O2S — CID 135413956

IUPAC3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H12N4O2S/c1-8(16)10(6-15)12(19)7-21-14-17-11-5-3-2-4-9(11)13(20)18-14/h2-5H,7,16H2,1H3,(H,17,18,20)
InChIKeyXVZJWQZOULGVRY-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.34
Rot. Bonds4

About 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile (PubChem CID 135413956) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile
PubChem CID135413956
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H12N4O2S/c1-8(16)10(6-15)12(19)7-21-14-17-11-5-3-2-4-9(11)13(20)18-14/h2-5H,7,16H2,1H3,(H,17,18,20)
InChIKeyXVZJWQZOULGVRY-UHFFFAOYSA-N
XLogP1.34
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
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'}

Analyze 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98410966
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6256075
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
CID 98666753
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135410559
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3490575
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile (CID 135413956) is 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is XVZJWQZOULGVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8(16)10(6-15)12(19)7-21-14-17-11-5-3-2-4-9(11)13(20)18-14/h2-5H,7,16H2,1H3,(H,17,18,20).
What are the key properties of 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile?
3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 300.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 135413956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).