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

C19H18N6O3S2 — CID 2470562

IUPAC6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18N6O3S2/c1-9-5-6-13(28-4)12(7-9)25-19(22-23-24-25)29-8-14-20-17(27)15-10(2)16(11(3)26)30-18(15)21-14/h5-7H,8H2,1-4H3,(H,20,21,27)
InChIKeyPYGHLNUDYGMWBK-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.08
Rot. Bonds6

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

6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2470562) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2470562
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Name6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18N6O3S2/c1-9-5-6-13(28-4)12(7-9)25-19(22-23-24-25)29-8-14-20-17(27)15-10(2)16(11(3)26)30-18(15)21-14/h5-7H,8H2,1-4H3,(H,20,21,27)
InChIKeyPYGHLNUDYGMWBK-UHFFFAOYSA-N
XLogP3.08
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
5,6-dimethyl-2-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2127339
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882490
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-methoxy-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 33103689
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
N-(2,4-dimethylphenyl)-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4817968

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2470562) is 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-n1nnnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1.
What is the InChIKey of 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PYGHLNUDYGMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-9-5-6-13(28-4)12(7-9)25-19(22-23-24-25)29-8-14-20-17(27)15-10(2)16(11(3)26)30-18(15)21-14/h5-7H,8H2,1-4H3,(H,20,21,27).
What are the key properties of 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 442.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2470562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).