2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C23H17BrFN3O2S — CID 3137509

IUPAC2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C23H17BrFN3O2S/c1-30-20-5-3-2-4-19(20)26-21(29)13-31-23-17-12-16(25)10-11-18(17)27-22(28-23)14-6-8-15(24)9-7-14/h2-12H,13H2,1H3,(H,26,29)
InChIKeyLJWNLANCXRZSNO-UHFFFAOYSA-N
MW498.38 g/mol
LogP5.94
Rot. Bonds6

About 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 3137509) has the molecular formula C23H17BrFN3O2S and a molecular weight of 498.38 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID3137509
Molecular FormulaC23H17BrFN3O2S
Molecular Weight498.38 g/mol
Exact Mass497.02
IUPAC Name2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C23H17BrFN3O2S/c1-30-20-5-3-2-4-19(20)26-21(29)13-31-23-17-12-16(25)10-11-18(17)27-22(28-23)14-6-8-15(24)9-7-14/h2-12H,13H2,1H3,(H,26,29)
InChIKeyLJWNLANCXRZSNO-UHFFFAOYSA-N
XLogP5.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 3166978
N-(5-chloro-2-methoxyphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166643
N-(2,3-dichlorophenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166645
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
2-(6-methoxy-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 1164159
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
N'-[2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanylacetyl]-2-nitrobenzohydrazide
CID 3166979
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
N-(2-bromophenyl)-2-(6-chloro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136408
N-(2-methylphenyl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3135640
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-prop-2-enylacetamide
CID 3808223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 3137509) is 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccc(F)cc12.
What is the InChIKey of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is LJWNLANCXRZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O2S/c1-30-20-5-3-2-4-19(20)26-21(29)13-31-23-17-12-16(25)10-11-18(17)27-22(28-23)14-6-8-15(24)9-7-14/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 498.38 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3137509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).