5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H17N3O4S2 — CID 17370885

IUPAC5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=S)n(NC(=O)c3ccc(C(C)C)cc3)c(=O)c12
InChIInChI=1S/C18H17N3O4S2/c1-8(2)10-4-6-11(7-5-10)14(22)20-21-16(23)12-9(3)13(17(24)25)27-15(12)19-18(21)26/h4-8H,1-3H3,(H,19,26)(H,20,22)(H,24,25)
InChIKeyWESDVOHPJIIVBX-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.63
Rot. Bonds4

About 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 17370885) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID17370885
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=S)n(NC(=O)c3ccc(C(C)C)cc3)c(=O)c12
InChIInChI=1S/C18H17N3O4S2/c1-8(2)10-4-6-11(7-5-10)14(22)20-21-16(23)12-9(3)13(17(24)25)27-15(12)19-18(21)26/h4-8H,1-3H3,(H,19,26)(H,20,22)(H,24,25)
InChIKeyWESDVOHPJIIVBX-UHFFFAOYSA-N
XLogP3.63
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 17370885) is 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2[nH]c(=S)n(NC(=O)c3ccc(C(C)C)cc3)c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WESDVOHPJIIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-8(2)10-4-6-11(7-5-10)14(22)20-21-16(23)12-9(3)13(17(24)25)27-15(12)19-18(21)26/h4-8H,1-3H3,(H,19,26)(H,20,22)(H,24,25).
What are the key properties of 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 403.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-3-[(4-propan-2-ylbenzoyl)amino]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 17370885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).