3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid

C14H9ClN2O4S — CID 134120184

IUPAC3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid
SMILESCc1sc(C(=O)O)c2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C14H9ClN2O4S/c1-6-9-10(11(22-6)13(19)20)16-14(21)17(12(9)18)8-4-2-3-7(15)5-8/h2-5H,1H3,(H,16,21)(H,19,20)
InChIKeyJPFJORNDKFZIBH-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.40
Rot. Bonds2

About 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid

3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 134120184) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID134120184
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid
SMILESCc1sc(C(=O)O)c2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C14H9ClN2O4S/c1-6-9-10(11(22-6)13(19)20)16-14(21)17(12(9)18)8-4-2-3-7(15)5-8/h2-5H,1H3,(H,16,21)(H,19,20)
InChIKeyJPFJORNDKFZIBH-UHFFFAOYSA-N
XLogP2.40
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3283448
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 680861
3-(3-chlorophenyl)-7-hydroxy-1H-benzimidazol-2-one
CID 117206820
3-(3-chlorophenyl)-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 2348091
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
3-(3-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-imidazol-2-one
CID 91265163
3-(3-chlorophenyl)-5-methyl-1H-benzimidazol-2-one
CID 117208339
3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 767520
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022266
3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097987
3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 118098011

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid (CID 134120184) is 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid is Cc1sc(C(=O)O)c2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c12.
What is the InChIKey of 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is JPFJORNDKFZIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c1-6-9-10(11(22-6)13(19)20)16-14(21)17(12(9)18)8-4-2-3-7(15)5-8/h2-5H,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid?
3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 336.76 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 134120184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).