3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one

C20H19BrN6OS2 — CID 163203829

IUPAC3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one
SMILESCCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN6OS2/c1-2-26-20(23-24-25-26)30-13-5-12-29-19-22-17-7-4-3-6-16(17)18(28)27(19)15-10-8-14(21)9-11-15/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeySPTUNWYTLNGJPO-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.43
Rot. Bonds8

About 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one

3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one (PubChem CID 163203829) has the molecular formula C20H19BrN6OS2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one
PubChem CID163203829
Molecular FormulaC20H19BrN6OS2
Molecular Weight503.45 g/mol
Exact Mass502.02
IUPAC Name3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one
SMILESCCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN6OS2/c1-2-26-20(23-24-25-26)30-13-5-12-29-19-22-17-7-4-3-6-16(17)18(28)27(19)15-10-8-14(21)9-11-15/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeySPTUNWYTLNGJPO-UHFFFAOYSA-N
XLogP4.43
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one (CID 163203829) is 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one is CCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one?
The InChIKey is SPTUNWYTLNGJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6OS2/c1-2-26-20(23-24-25-26)30-13-5-12-29-19-22-17-7-4-3-6-16(17)18(28)27(19)15-10-8-14(21)9-11-15/h3-4,6-11H,2,5,12-13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one has a molecular weight of 503.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 163203829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).