2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

C19H19BrN2O3S — CID 35056184

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCOc1ccc(Br)cc1CSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C19H19BrN2O3S/c1-25-17-8-7-14(20)11-13(17)12-26-19-21-16-6-3-2-5-15(16)18(24)22(19)9-4-10-23/h2-3,5-8,11,23H,4,9-10,12H2,1H3
InChIKeySXFJJNPQMBSYAK-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.84
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 35056184) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID35056184
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCOc1ccc(Br)cc1CSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C19H19BrN2O3S/c1-25-17-8-7-14(20)11-13(17)12-26-19-21-16-6-3-2-5-15(16)18(24)22(19)9-4-10-23/h2-3,5-8,11,23H,4,9-10,12H2,1H3
InChIKeySXFJJNPQMBSYAK-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 8947099
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
1-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573524
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 35056184) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is COc1ccc(Br)cc1CSc1nc2ccccc2c(=O)n1CCCO.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is SXFJJNPQMBSYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-25-17-8-7-14(20)11-13(17)12-26-19-21-16-6-3-2-5-15(16)18(24)22(19)9-4-10-23/h2-3,5-8,11,23H,4,9-10,12H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 435.34 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 35056184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).