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

C21H13ClN2O5S — CID 58021963

IUPAC3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C21H13ClN2O5S/c22-13-7-6-12(16(25)8-11-4-2-1-3-5-11)9-15(13)24-19(26)17-14(23-21(24)29)10-30-18(17)20(27)28/h1-7,9-10H,8H2,(H,23,29)(H,27,28)
InChIKeyAINYZMVYTSMOLM-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.52
Rot. Bonds5

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

3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 58021963) has the molecular formula C21H13ClN2O5S and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID58021963
Molecular FormulaC21H13ClN2O5S
Molecular Weight440.86 g/mol
Exact Mass440.02
IUPAC Name3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C21H13ClN2O5S/c22-13-7-6-12(16(25)8-11-4-2-1-3-5-11)9-15(13)24-19(26)17-14(23-21(24)29)10-30-18(17)20(27)28/h1-7,9-10H,8H2,(H,23,29)(H,27,28)
InChIKeyAINYZMVYTSMOLM-UHFFFAOYSA-N
XLogP3.52
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656822
3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
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-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097959
3-[2-chloro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yloxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097969
3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098068
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate
CID 58022311
2,4-dioxo-3-[3-(1-phenylethylsulfinyl)phenyl]-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022181
5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
CID 165092330
3-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542
3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097987

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 58021963) is 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is O=C(Cc1ccccc1)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is AINYZMVYTSMOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O5S/c22-13-7-6-12(16(25)8-11-4-2-1-3-5-11)9-15(13)24-19(26)17-14(23-21(24)29)10-30-18(17)20(27)28/h1-7,9-10H,8H2,(H,23,29)(H,27,28).
What are the key properties of 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 440.86 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58021963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).