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

C19H21N3O2S — CID 46871604

IUPAC2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H21N3O2S/c1-4-9-22-17(24)15-16(21-18(22)25-11-14(20)23)13-8-6-5-7-12(13)10-19(15,2)3/h4-8H,1,9-11H2,2-3H3,(H2,20,23)
InChIKeySFXDFDKMJJYSOQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.51
Rot. Bonds5

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

2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 46871604) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
PubChem CID46871604
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H21N3O2S/c1-4-9-22-17(24)15-16(21-18(22)25-11-14(20)23)13-8-6-5-7-12(13)10-19(15,2)3/h4-8H,1,9-11H2,2-3H3,(H2,20,23)
InChIKeySFXDFDKMJJYSOQ-UHFFFAOYSA-N
XLogP2.51
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione
CID 90011379
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one
CID 126628625
9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 45133252
15-ethyl-9,9-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896977
7-[2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethoxymethyl]-2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 91137296
9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-15-propyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896958
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide;5,5-dimethyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-6H-benzo[h]quinazolin-4-one;2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-(ethylamino)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-(2-hydroxyethylsulfanyl)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one;2-(2-methoxyethylsulfanyl)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one;2-(2-methoxyethylsulfanyl)-6-methyl-3-prop-2-enyl-5,6-dihydrobenzo[h]quinazolin-4-one
CID 159233150
15-butyl-9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896962
2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
CID 1120171
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 45133301

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]acetamide?
The IUPAC name of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide (CID 46871604) is 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide is C=CCn1c(SCC(N)=O)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]acetamide?
The InChIKey is SFXDFDKMJJYSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-4-9-22-17(24)15-16(21-18(22)25-11-14(20)23)13-8-6-5-7-12(13)10-19(15,2)3/h4-8H,1,9-11H2,2-3H3,(H2,20,23).
What are the key properties of 2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide?
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 355.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 46871604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).