4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

C15H11N7O2S — CID 155950676

IUPAC4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnnn2-c2ccc3c(c2)OCO3)c2cc[nH]c2n1
InChIInChI=1S/C15H11N7O2S/c1-8-17-13-10(4-5-16-13)14(18-8)25-15-19-20-21-22(15)9-2-3-11-12(6-9)24-7-23-11/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyVPZZCQVJPLHBPE-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.12
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155950676) has the molecular formula C15H11N7O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155950676
Molecular FormulaC15H11N7O2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnnn2-c2ccc3c(c2)OCO3)c2cc[nH]c2n1
InChIInChI=1S/C15H11N7O2S/c1-8-17-13-10(4-5-16-13)14(18-8)25-15-19-20-21-22(15)9-2-3-11-12(6-9)24-7-23-11/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyVPZZCQVJPLHBPE-UHFFFAOYSA-N
XLogP2.12
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 155950676) is 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1nc(Sc2nnnn2-c2ccc3c(c2)OCO3)c2cc[nH]c2n1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VPZZCQVJPLHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2S/c1-8-17-13-10(4-5-16-13)14(18-8)25-15-19-20-21-22(15)9-2-3-11-12(6-9)24-7-23-11/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 353.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155950676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).