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

C19H20N6OS2 — CID 7246841

IUPAC2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H20N6OS2/c1-9-6-7-14(10(2)8-9)25-19(22-23-24-25)28-13(5)16-20-17(26)15-11(3)12(4)27-18(15)21-16/h6-8,13H,1-5H3,(H,20,21,26)/t13-/m0/s1
InChIKeyPBVUUGBEVPGSFD-ZDUSSCGKSA-N
MW412.54 g/mol
LogP4.05
Rot. Bonds4

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

2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7246841) has the molecular formula C19H20N6OS2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7246841
Molecular FormulaC19H20N6OS2
Molecular Weight412.54 g/mol
Exact Mass412.11
IUPAC Name2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H20N6OS2/c1-9-6-7-14(10(2)8-9)25-19(22-23-24-25)28-13(5)16-20-17(26)15-11(3)12(4)27-18(15)21-16/h6-8,13H,1-5H3,(H,20,21,26)/t13-/m0/s1
InChIKeyPBVUUGBEVPGSFD-ZDUSSCGKSA-N
XLogP4.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
2-[(1S)-1-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135807982
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-[[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
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-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2127339
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
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
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-[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 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7246841) is 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-n2nnnc2S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PBVUUGBEVPGSFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6OS2/c1-9-6-7-14(10(2)8-9)25-19(22-23-24-25)28-13(5)16-20-17(26)15-11(3)12(4)27-18(15)21-16/h6-8,13H,1-5H3,(H,20,21,26)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7246841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).