5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H17N5O3S2 — CID 2568201

IUPAC5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C20H17N5O3S2/c1-3-9-25-16(12-7-5-4-6-8-12)23-24-20(25)29-10-13-21-17(26)14-11(2)15(19(27)28)30-18(14)22-13/h3-8H,1,9-10H2,2H3,(H,27,28)(H,21,22,26)
InChIKeyVDOXPRHKVBIBON-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.73
Rot. Bonds7

About 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2568201) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2568201
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1
InChIInChI=1S/C20H17N5O3S2/c1-3-9-25-16(12-7-5-4-6-8-12)23-24-20(25)29-10-13-21-17(26)14-11(2)15(19(27)28)30-18(14)22-13/h3-8H,1,9-10H2,2H3,(H,27,28)(H,21,22,26)
InChIKeyVDOXPRHKVBIBON-UHFFFAOYSA-N
XLogP3.73
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2568201) is 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1.
What is the InChIKey of 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VDOXPRHKVBIBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-3-9-25-16(12-7-5-4-6-8-12)23-24-20(25)29-10-13-21-17(26)14-11(2)15(19(27)28)30-18(14)22-13/h3-8H,1,9-10H2,2H3,(H,27,28)(H,21,22,26).
What are the key properties of 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2568201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).