1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone

C24H20BrN3O3S — CID 4301775

IUPAC1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(Br)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H20BrN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28)
InChIKeyGBJVAHYDVCAVPL-UHFFFAOYSA-N
MW510.41 g/mol
LogP6.13
Rot. Bonds8

About 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone (PubChem CID 4301775) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
PubChem CID4301775
Molecular FormulaC24H20BrN3O3S
Molecular Weight510.41 g/mol
Exact Mass509.04
IUPAC Name1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(Br)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H20BrN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28)
InChIKeyGBJVAHYDVCAVPL-UHFFFAOYSA-N
XLogP6.13
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone with MolForge

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Related Compounds

2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 6616434
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
CID 4307176
N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 4307184
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 3623419
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone (CID 4301775) is 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone is COc1cc(Nc2nc(SCC(=O)c3ccc(Br)cc3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The InChIKey is GBJVAHYDVCAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone has a molecular weight of 510.41 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 4301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).