2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H16N6OS — CID 4799172

IUPAC2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16N6OS/c25-17-15-12-8-4-5-9-13(12)26-18(15)20-14(19-17)10-24-22-16(21-23-24)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20,25)
InChIKeyQZCCEBCAYCFLQM-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.57
Rot. Bonds3

About 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4799172) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4799172
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H16N6OS/c25-17-15-12-8-4-5-9-13(12)26-18(15)20-14(19-17)10-24-22-16(21-23-24)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20,25)
InChIKeyQZCCEBCAYCFLQM-UHFFFAOYSA-N
XLogP2.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4799172) is 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QZCCEBCAYCFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c25-17-15-12-8-4-5-9-13(12)26-18(15)20-14(19-17)10-24-22-16(21-23-24)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20,25).
What are the key properties of 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 364.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4799172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).