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

C24H19BrFN3O3S — CID 3166978

IUPAC2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccc(F)cc23)c(OC)c1
InChIInChI=1S/C24H19BrFN3O3S/c1-31-17-8-10-20(21(12-17)32-2)27-22(30)13-33-24-18-11-16(26)7-9-19(18)28-23(29-24)14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyYMMRIVNOFJTVSD-UHFFFAOYSA-N
MW528.40 g/mol
LogP5.95
Rot. Bonds7

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

2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 3166978) has the molecular formula C24H19BrFN3O3S and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID3166978
Molecular FormulaC24H19BrFN3O3S
Molecular Weight528.40 g/mol
Exact Mass527.03
IUPAC Name2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccc(F)cc23)c(OC)c1
InChIInChI=1S/C24H19BrFN3O3S/c1-31-17-8-10-20(21(12-17)32-2)27-22(30)13-33-24-18-11-16(26)7-9-19(18)28-23(29-24)14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyYMMRIVNOFJTVSD-UHFFFAOYSA-N
XLogP5.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3137509
N-(5-chloro-2-methoxyphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166643
2-(6-methoxy-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 1164159
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-(2,3-dichlorophenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166645
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415
N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16814142
N-(2,4-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128128
methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 1136300
4-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143693
2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3137270
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (CID 3166978) is 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccc(F)cc23)c(OC)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is YMMRIVNOFJTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O3S/c1-31-17-8-10-20(21(12-17)32-2)27-22(30)13-33-24-18-11-16(26)7-9-19(18)28-23(29-24)14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 528.40 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3166978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).