2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide

C15H16BrN3O2S — CID 177325801

IUPAC2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
SMILESC=CCSc1nc2ccc(Br)cc2c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C15H16BrN3O2S/c1-4-7-22-15-17-12-6-5-10(16)8-11(12)14(21)19(15)9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3
InChIKeyFDBBOMFAHNIKEU-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.53
Rot. Bonds5

About 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide

2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide (PubChem CID 177325801) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
PubChem CID177325801
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
SMILESC=CCSc1nc2ccc(Br)cc2c(=O)n1CC(=O)N(C)C
InChIInChI=1S/C15H16BrN3O2S/c1-4-7-22-15-17-12-6-5-10(16)8-11(12)14(21)19(15)9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3
InChIKeyFDBBOMFAHNIKEU-UHFFFAOYSA-N
XLogP2.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.53
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

2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1291119
6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2978446
6-bromo-2-prop-2-enylsulfanyl-3-pyridin-3-ylquinazolin-4-one
CID 177325708
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide
CID 41179914
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121
2-(2-amino-6-bromobenzimidazol-1-yl)-N,N-dimethylacetamide
CID 65347169

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide (CID 177325801) is 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide is C=CCSc1nc2ccc(Br)cc2c(=O)n1CC(=O)N(C)C.
What is the InChIKey of 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide?
The InChIKey is FDBBOMFAHNIKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-4-7-22-15-17-12-6-5-10(16)8-11(12)14(21)19(15)9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3.
What are the key properties of 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide?
2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide has a molecular weight of 382.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 177325801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).