1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone

C24H20ClN3O2S — CID 4548502

IUPAC1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
SMILESCOc1ccc(CNc2nc(SCC(=O)c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-30-19-12-6-16(7-13-19)14-26-23-20-4-2-3-5-21(20)27-24(28-23)31-15-22(29)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3,(H,26,27,28)
InChIKeyQEDRPRROQBMECT-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.88
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone (PubChem CID 4548502) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
PubChem CID4548502
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
SMILESCOc1ccc(CNc2nc(SCC(=O)c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-30-19-12-6-16(7-13-19)14-26-23-20-4-2-3-5-21(20)27-24(28-23)31-15-22(29)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3,(H,26,27,28)
InChIKeyQEDRPRROQBMECT-UHFFFAOYSA-N
XLogP5.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 3623419
2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
CID 6616450
2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 4548366
1-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
CID 2826033
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
CID 11653306
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616406
N-[(4-methoxyphenyl)methyl]-2-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 68518029
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone (CID 4548502) is 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone is COc1ccc(CNc2nc(SCC(=O)c3ccc(Cl)cc3)nc3ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The InChIKey is QEDRPRROQBMECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-30-19-12-6-16(7-13-19)14-26-23-20-4-2-3-5-21(20)27-24(28-23)31-15-22(29)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3,(H,26,27,28).
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone has a molecular weight of 449.96 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 4548502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).