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

C16H14N2O4S — CID 39103381

IUPAC3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3sc(C(=O)O)c(C)c3c2=O)cc1
InChIInChI=1S/C16H14N2O4S/c1-9-12-14(23-13(9)16(20)21)17-8-18(15(12)19)7-10-3-5-11(22-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyNQGQPHMZPYWKDC-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.52
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 39103381) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID39103381
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3sc(C(=O)O)c(C)c3c2=O)cc1
InChIInChI=1S/C16H14N2O4S/c1-9-12-14(23-13(9)16(20)21)17-8-18(15(12)19)7-10-3-5-11(22-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyNQGQPHMZPYWKDC-UHFFFAOYSA-N
XLogP2.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411143
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710170
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
N-(4-methoxyphenyl)-4-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzamide
CID 24558348
5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673836
3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103330
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673835

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 39103381) is 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc(Cn2cnc3sc(C(=O)O)c(C)c3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NQGQPHMZPYWKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-9-12-14(23-13(9)16(20)21)17-8-18(15(12)19)7-10-3-5-11(22-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 39103381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).