2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one

C20H15BrN2OS2 — CID 153124526

IUPAC2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(SCc2ccccc2)n1Cc1cccs1
InChIInChI=1S/C20H15BrN2OS2/c21-15-8-9-18-17(11-15)19(24)23(12-16-7-4-10-25-16)20(22-18)26-13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyVVNMRRMSEIMYRV-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.56
Rot. Bonds5

About 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one

2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 153124526) has the molecular formula C20H15BrN2OS2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID153124526
Molecular FormulaC20H15BrN2OS2
Molecular Weight443.39 g/mol
Exact Mass441.98
IUPAC Name2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(SCc2ccccc2)n1Cc1cccs1
InChIInChI=1S/C20H15BrN2OS2/c21-15-8-9-18-17(11-15)19(24)23(12-16-7-4-10-25-16)20(22-18)26-13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyVVNMRRMSEIMYRV-UHFFFAOYSA-N
XLogP5.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770122
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856
6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46675462
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 46297641
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60585759

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 153124526) is 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one is O=c1c2cc(Br)ccc2nc(SCc2ccccc2)n1Cc1cccs1.
What is the InChIKey of 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is VVNMRRMSEIMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2OS2/c21-15-8-9-18-17(11-15)19(24)23(12-16-7-4-10-25-16)20(22-18)26-13-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 443.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 153124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).