3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C21H14ClN3O5S — CID 16656822

IUPAC3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1
InChIInChI=1S/C21H14ClN3O5S/c1-24(12-5-3-2-4-6-12)18(26)11-7-8-13(22)15(9-11)25-19(27)16-14(23-21(25)30)10-31-17(16)20(28)29/h2-10H,1H3,(H,23,30)(H,28,29)
InChIKeyYXEAJXIICFKZNU-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.37
Rot. Bonds4

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

3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 16656822) has the molecular formula C21H14ClN3O5S and a molecular weight of 455.88 g/mol. Its IUPAC name is 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID16656822
Molecular FormulaC21H14ClN3O5S
Molecular Weight455.88 g/mol
Exact Mass455.03
IUPAC Name3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1
InChIInChI=1S/C21H14ClN3O5S/c1-24(12-5-3-2-4-6-12)18(26)11-7-8-13(22)15(9-11)25-19(27)16-14(23-21(25)30)10-31-17(16)20(28)29/h2-10H,1H3,(H,23,30)(H,28,29)
InChIKeyYXEAJXIICFKZNU-UHFFFAOYSA-N
XLogP3.37
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58021963
3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098099
3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
5-chloro-4-(2,4-dioxo-1H-quinazolin-3-yl)-N-methyl-N-phenylthiophene-2-carboxamide
CID 23120213
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-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098068
N-methyl-2-oxo-N-phenyl-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692356
3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097934
3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097966
4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
CID 104698206
7-fluoro-N-methyl-9-oxo-N-phenyl-10H-acridine-2-carboxamide
CID 75511213

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 16656822) is 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CN(C(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1.
What is the InChIKey of 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is YXEAJXIICFKZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5S/c1-24(12-5-3-2-4-6-12)18(26)11-7-8-13(22)15(9-11)25-19(27)16-14(23-21(25)30)10-31-17(16)20(28)29/h2-10H,1H3,(H,23,30)(H,28,29).
What are the key properties of 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 455.88 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16656822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).