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

C17H17N5O2S2 — CID 7247300

IUPAC2-[(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
SMILESCc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5O2S2/c1-8-9(2)25-16-12(8)15(23)18-13(19-16)10(3)26-17-21-20-14(22(17)4)11-6-5-7-24-11/h5-7,10H,1-4H3,(H,18,19,23)/t10-/m1/s1
InChIKeyVLDZJUKDECHBTA-SNVBAGLBSA-N
MW387.49 g/mol
LogP3.84
Rot. Bonds4

About 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

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 (PubChem CID 7247300) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7247300
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name2-[(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
SMILESCc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5O2S2/c1-8-9(2)25-16-12(8)15(23)18-13(19-16)10(3)26-17-21-20-14(22(17)4)11-6-5-7-24-11/h5-7,10H,1-4H3,(H,18,19,23)/t10-/m1/s1
InChIKeyVLDZJUKDECHBTA-SNVBAGLBSA-N
XLogP3.84
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16511446
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
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
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
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
2-[1-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112784601
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
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
2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4968789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3C)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is VLDZJUKDECHBTA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-8-9(2)25-16-12(8)15(23)18-13(19-16)10(3)26-17-21-20-14(22(17)4)11-6-5-7-24-11/h5-7,10H,1-4H3,(H,18,19,23)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 387.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7247300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).