2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile

C24H23N5O2S — CID 30760731

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
SMILESCCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nc2ccccc2c1=O
InChIInChI=1S/C24H23N5O2S/c1-4-13-29-23(31)16-9-5-6-10-18(16)26-24(29)32-15-21(30)17(14-25)22-27(2)19-11-7-8-12-20(19)28(22)3/h5-12H,4,13,15H2,1-3H3
InChIKeyQZOBMTUCXPJUBH-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.79
Rot. Bonds6

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile (PubChem CID 30760731) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
PubChem CID30760731
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
SMILESCCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nc2ccccc2c1=O
InChIInChI=1S/C24H23N5O2S/c1-4-13-29-23(31)16-9-5-6-10-18(16)26-24(29)32-15-21(30)17(14-25)22-27(2)19-11-7-8-12-20(19)28(22)3/h5-12H,4,13,15H2,1-3H3
InChIKeyQZOBMTUCXPJUBH-UHFFFAOYSA-N
XLogP3.79
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 97313241
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
N-(2,6-diethylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329899
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6256075
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 78804946
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile (CID 30760731) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile is CCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile?
The InChIKey is QZOBMTUCXPJUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-13-29-23(31)16-9-5-6-10-18(16)26-24(29)32-15-21(30)17(14-25)22-27(2)19-11-7-8-12-20(19)28(22)3/h5-12H,4,13,15H2,1-3H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile has a molecular weight of 445.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 30760731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).