2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile

C22H16ClN5O2S — CID 4787349

IUPAC2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H16ClN5O2S/c1-2-10-28-21(30)16-8-7-14(23)12-18(16)26-22(28)31-13-19-25-17-6-4-3-5-15(17)20(29)27(19)11-9-24/h2-8,12H,1,10-11,13H2
InChIKeyOTLXYTOKRQVZNG-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.76
Rot. Bonds6

About 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 4787349) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID4787349
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H16ClN5O2S/c1-2-10-28-21(30)16-8-7-14(23)12-18(16)26-22(28)31-13-19-25-17-6-4-3-5-15(17)20(29)27(19)11-9-24/h2-8,12H,1,10-11,13H2
InChIKeyOTLXYTOKRQVZNG-UHFFFAOYSA-N
XLogP3.76
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
CID 16504673
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7691747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 4787349) is 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile is C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is OTLXYTOKRQVZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c1-2-10-28-21(30)16-8-7-14(23)12-18(16)26-22(28)31-13-19-25-17-6-4-3-5-15(17)20(29)27(19)11-9-24/h2-8,12H,1,10-11,13H2.
What are the key properties of 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 449.92 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 4787349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).