5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C12H14N6OS2 — CID 2458475

IUPAC5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Sc3nnnn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N6OS2/c1-5-6(2)20-11-8(5)10(19)13-9(14-11)7(3)21-12-15-16-17-18(12)4/h7H,1-4H3,(H,13,14,19)/t7-/m1/s1
InChIKeyGGXVLCQJDAWVKM-SSDOTTSWSA-N
MW322.42 g/mol
LogP1.98
Rot. Bonds3

About 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2458475) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2458475
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Sc3nnnn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N6OS2/c1-5-6(2)20-11-8(5)10(19)13-9(14-11)7(3)21-12-15-16-17-18(12)4/h7H,1-4H3,(H,13,14,19)/t7-/m1/s1
InChIKeyGGXVLCQJDAWVKM-SSDOTTSWSA-N
XLogP1.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7246841
(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7956359
2-[(1R)-1-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7165128
5,6-dimethyl-2-[1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2998372
5,6-dimethyl-2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2595539
2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247300
2-[(1R)-1-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41155687
5,6-dimethyl-2-[1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16511446
2-[(1R)-1-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247241
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7956696
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
2-[1-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16513846

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2458475) is 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Sc3nnnn3C)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GGXVLCQJDAWVKM-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-5-6(2)20-11-8(5)10(19)13-9(14-11)7(3)21-12-15-16-17-18(12)4/h7H,1-4H3,(H,13,14,19)/t7-/m1/s1.
What are the key properties of 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2458475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).