2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

C15H16N6O3S — CID 135746075

IUPAC2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nnnn3C3CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C15H16N6O3S/c1-23-11-5-9-10(6-12(11)24-2)16-13(17-14(9)22)7-25-15-18-19-20-21(15)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,22)
InChIKeyNVMGSUJYRUKXGE-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.55
Rot. Bonds6

About 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135746075) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135746075
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nnnn3C3CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C15H16N6O3S/c1-23-11-5-9-10(6-12(11)24-2)16-13(17-14(9)22)7-25-15-18-19-20-21(15)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,22)
InChIKeyNVMGSUJYRUKXGE-UHFFFAOYSA-N
XLogP1.55
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135585229
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 135892282
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135858474
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135957127
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722
6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135530355
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135746075) is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CSc3nnnn3C3CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is NVMGSUJYRUKXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-23-11-5-9-10(6-12(11)24-2)16-13(17-14(9)22)7-25-15-18-19-20-21(15)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,22).
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 360.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135746075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).