methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C15H15N5O5S2 — CID 24600489

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSc3n[nH]c(C)n3)[nH]c(=O)c12
InChIInChI=1S/C15H15N5O5S2/c1-6-16-15(20-19-6)26-5-8-17-12(22)10-7(4-9(21)24-2)11(14(23)25-3)27-13(10)18-8/h4-5H2,1-3H3,(H,16,19,20)(H,17,18,22)
InChIKeyDKFQVXDVVWJPCD-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.21
Rot. Bonds6

About methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24600489) has the molecular formula C15H15N5O5S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24600489
Molecular FormulaC15H15N5O5S2
Molecular Weight409.45 g/mol
Exact Mass409.05
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSc3n[nH]c(C)n3)[nH]c(=O)c12
InChIInChI=1S/C15H15N5O5S2/c1-6-16-15(20-19-6)26-5-8-17-12(22)10-7(4-9(21)24-2)11(14(23)25-3)27-13(10)18-8/h4-5H2,1-3H3,(H,16,19,20)(H,17,18,22)
InChIKeyDKFQVXDVVWJPCD-UHFFFAOYSA-N
XLogP1.21
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24600489) is methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(CSc3n[nH]c(C)n3)[nH]c(=O)c12.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DKFQVXDVVWJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5S2/c1-6-16-15(20-19-6)26-5-8-17-12(22)10-7(4-9(21)24-2)11(14(23)25-3)27-13(10)18-8/h4-5H2,1-3H3,(H,16,19,20)(H,17,18,22).
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24600489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).