5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C12H13N5OS2 — CID 7956696

IUPAC5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Sc3ncn[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H13N5OS2/c1-5-6(2)19-11-8(5)10(18)15-9(16-11)7(3)20-12-13-4-14-17-12/h4,7H,1-3H3,(H,13,14,17)(H,15,16,18)/t7-/m1/s1
InChIKeyCWUAJTPOZXZYQE-SSDOTTSWSA-N
MW307.40 g/mol
LogP2.57
Rot. Bonds3

About 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7956696) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7956696
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC Name5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Sc3ncn[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H13N5OS2/c1-5-6(2)19-11-8(5)10(18)15-9(16-11)7(3)20-12-13-4-14-17-12/h4,7H,1-3H3,(H,13,14,17)(H,15,16,18)/t7-/m1/s1
InChIKeyCWUAJTPOZXZYQE-SSDOTTSWSA-N
XLogP2.57
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 135849300
5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 136797559
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826434
2-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7374618
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111463838
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
5,6-dimethyl-2-[(1S)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2462386

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7956696) is 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Sc3ncn[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CWUAJTPOZXZYQE-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-5-6(2)19-11-8(5)10(18)15-9(16-11)7(3)20-12-13-4-14-17-12/h4,7H,1-3H3,(H,13,14,17)(H,15,16,18)/t7-/m1/s1.
What are the key properties of 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 307.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7956696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).