3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C19H20N2O3S — CID 23411143

IUPAC3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12
InChIInChI=1S/C19H20N2O3S/c1-11-14-16(25-15(11)18(23)24)20-10-21(17(14)22)9-12-5-7-13(8-6-12)19(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)
InChIKeyXFLZRIKREWFMIK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.81
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23411143) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23411143
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12
InChIInChI=1S/C19H20N2O3S/c1-11-14-16(25-15(11)18(23)24)20-10-21(17(14)22)9-12-5-7-13(8-6-12)19(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)
InChIKeyXFLZRIKREWFMIK-UHFFFAOYSA-N
XLogP3.81
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710170
3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103330
5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673836
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673835
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23411143) is 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c12.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XFLZRIKREWFMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-14-16(25-15(11)18(23)24)20-10-21(17(14)22)9-12-5-7-13(8-6-12)19(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23411143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).