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

C16H16N6O2S2 — CID 7165128

IUPAC2-[(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
SMILESCc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3N)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16N6O2S2/c1-7-8(2)25-15-11(7)14(23)18-12(19-15)9(3)26-16-21-20-13(22(16)17)10-5-4-6-24-10/h4-6,9H,17H2,1-3H3,(H,18,19,23)/t9-/m1/s1
InChIKeyHWRFSSRUVQWINV-SECBINFHSA-N
MW388.48 g/mol
LogP3.02
Rot. Bonds4

About 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

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 (PubChem CID 7165128) has the molecular formula C16H16N6O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7165128
Molecular FormulaC16H16N6O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name2-[(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
SMILESCc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3N)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16N6O2S2/c1-7-8(2)25-15-11(7)14(23)18-12(19-15)9(3)26-16-21-20-13(22(16)17)10-5-4-6-24-10/h4-6,9H,17H2,1-3H3,(H,18,19,23)/t9-/m1/s1
InChIKeyHWRFSSRUVQWINV-SECBINFHSA-N
XLogP3.02
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
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-[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-[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-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42892290
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
2-[(1S)-1-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7246841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccco4)n3N)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is HWRFSSRUVQWINV-SECBINFHSA-N. The full InChI is InChI=1S/C16H16N6O2S2/c1-7-8(2)25-15-11(7)14(23)18-12(19-15)9(3)26-16-21-20-13(22(16)17)10-5-4-6-24-10/h4-6,9H,17H2,1-3H3,(H,18,19,23)/t9-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7165128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).