2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C20H21N5O4S3 — CID 16572998

IUPAC2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C20H21N5O4S3/c1-11(31-20-24-23-15(25(20)2)8-12-5-7-32(27,28)10-12)17-21-18(26)16-13(9-30-19(16)22-17)14-4-3-6-29-14/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,21,22,26)
InChIKeyZKLWGMLHHCICIP-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.20
Rot. Bonds6

About 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16572998) has the molecular formula C20H21N5O4S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16572998
Molecular FormulaC20H21N5O4S3
Molecular Weight491.62 g/mol
Exact Mass491.08
IUPAC Name2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C20H21N5O4S3/c1-11(31-20-24-23-15(25(20)2)8-12-5-7-32(27,28)10-12)17-21-18(26)16-13(9-30-19(16)22-17)14-4-3-6-29-14/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,21,22,26)
InChIKeyZKLWGMLHHCICIP-UHFFFAOYSA-N
XLogP3.20
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 16572998) is 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(Sc1nnc(CC2CCS(=O)(=O)C2)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZKLWGMLHHCICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S3/c1-11(31-20-24-23-15(25(20)2)8-12-5-7-32(27,28)10-12)17-21-18(26)16-13(9-30-19(16)22-17)14-4-3-6-29-14/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 491.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16572998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).