5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

C14H18N2O3S2 — CID 115942144

IUPAC5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(SCCOC(C)(C)C)c12
InChIInChI=1S/C14H18N2O3S2/c1-8-9-11(20-6-5-19-14(2,3)4)15-7-16-12(9)21-10(8)13(17)18/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyNVDOIIAEJWDCPJ-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.61
Rot. Bonds5

About 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 115942144) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID115942144
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(SCCOC(C)(C)C)c12
InChIInChI=1S/C14H18N2O3S2/c1-8-9-11(20-6-5-19-14(2,3)4)15-7-16-12(9)21-10(8)13(17)18/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyNVDOIIAEJWDCPJ-UHFFFAOYSA-N
XLogP3.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 115942144) is 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(SCCOC(C)(C)C)c12.
What is the InChIKey of 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NVDOIIAEJWDCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-8-9-11(20-6-5-19-14(2,3)4)15-7-16-12(9)21-10(8)13(17)18/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 115942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).