2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile

C19H19N3OS — CID 657963

IUPAC2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H19N3OS/c1-4-10-22-17(23)15-16(21-18(22)24-11-9-20)14-8-6-5-7-13(14)12-19(15,2)3/h4-8H,1,10-12H2,2-3H3
InChIKeyUQELQRCDHORXNM-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.55
Rot. Bonds4

About 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile

2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile (PubChem CID 657963) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
PubChem CID657963
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H19N3OS/c1-4-10-22-17(23)15-16(21-18(22)24-11-9-20)14-8-6-5-7-13(14)12-19(15,2)3/h4-8H,1,10-12H2,2-3H3
InChIKeyUQELQRCDHORXNM-UHFFFAOYSA-N
XLogP3.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-5,6,10,11-tetrahydro-7H,9H-benzo[h][1,3]thiazino[2,3-b]quinazolin-7-one
CID 760966
7-(4-tert-Butylphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 626649
2-(butylthio)-3-phenethyl-3H-spiro[benzo[h]quinazoline-5,1''-cyclopentan]-4(6H)-one
CID 1602258
Ethyl 7-oxo-5,7,9,10-tetrahydrospiro[benzo[h][1,3]thiazolo[2,3-b]quinazoline-6,1'-cyclopentane]-10-carboxylate
CID 2876018
ST51039832
CID 2885748
6,6-dimethyl-5,6,9,10-tetrahydro-7H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-7-one
CID 767493
3-allyl-2-(benzylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
CID 1581910
Ccg-2979
CID 1602323
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 2-(ethylthio)-3-methyl-
CID 690268
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 3-methyl-2-((phenylmethyl)thio)-
CID 560925
Acetic acid, ((4,6-dihydro-4-oxo-3-(phenylmethyl)spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-2-yl)thio)-, ethyl ester
CID 2306034
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile
CID 661738

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile (CID 657963) is 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile is C=CCn1c(SCC#N)nc2c(c1=O)C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The InChIKey is UQELQRCDHORXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-4-10-22-17(23)15-16(21-18(22)24-11-9-20)14-8-6-5-7-13(14)12-19(15,2)3/h4-8H,1,10-12H2,2-3H3.
What are the key properties of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).