5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H16N6OS2 — CID 2127339

IUPAC5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1nnnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C17H16N6OS2/c1-9-6-4-5-7-12(9)23-17(20-21-22-23)25-8-13-18-15(24)14-10(2)11(3)26-16(14)19-13/h4-7H,8H2,1-3H3,(H,18,19,24)
InChIKeyJWMBMDQIULUVFV-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.18
Rot. Bonds4

About 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2127339) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2127339
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1nnnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C17H16N6OS2/c1-9-6-4-5-7-12(9)23-17(20-21-22-23)25-8-13-18-15(24)14-10(2)11(3)26-16(14)19-13/h4-7H,8H2,1-3H3,(H,18,19,24)
InChIKeyJWMBMDQIULUVFV-UHFFFAOYSA-N
XLogP3.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16536035
5,6-dimethyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2615757
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18194571
6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2470562
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3280675
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42966842
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7246841
6-methyl-5-(4-methylphenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24523230

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2127339) is 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1nnnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JWMBMDQIULUVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-9-6-4-5-7-12(9)23-17(20-21-22-23)25-8-13-18-15(24)14-10(2)11(3)26-16(14)19-13/h4-7H,8H2,1-3H3,(H,18,19,24).
What are the key properties of 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2127339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).