N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C19H14BrClFN3O2S — CID 16504813

IUPACN-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14BrClFN3O2S/c1-2-7-25-18(27)13-5-4-12(21)9-16(13)24-19(25)28-10-17(26)23-15-6-3-11(20)8-14(15)22/h2-6,8-9H,1,7,10H2,(H,23,26)
InChIKeyUJMHULROKJIFSN-UHFFFAOYSA-N
MW482.76 g/mol
LogP4.87
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 16504813) has the molecular formula C19H14BrClFN3O2S and a molecular weight of 482.76 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID16504813
Molecular FormulaC19H14BrClFN3O2S
Molecular Weight482.76 g/mol
Exact Mass480.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14BrClFN3O2S/c1-2-7-25-18(27)13-5-4-12(21)9-16(13)24-19(25)28-10-17(26)23-15-6-3-11(20)8-14(15)22/h2-6,8-9H,1,7,10H2,(H,23,26)
InChIKeyUJMHULROKJIFSN-UHFFFAOYSA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 54.87
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-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593212
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N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
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N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
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CID 16504882
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2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
N-(4-bromo-2-fluorophenyl)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 52644614
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 46607337

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 16504813) is N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is UJMHULROKJIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFN3O2S/c1-2-7-25-18(27)13-5-4-12(21)9-16(13)24-19(25)28-10-17(26)23-15-6-3-11(20)8-14(15)22/h2-6,8-9H,1,7,10H2,(H,23,26).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 482.76 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16504813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).