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

C24H19ClN2O5S — CID 118097969

IUPAC3-[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
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cc(OC4CCCCc5ccccc54)ccc3Cl)c(=O)c12
InChIInChI=1S/C24H19ClN2O5S/c25-16-10-9-14(32-19-8-4-2-6-13-5-1-3-7-15(13)19)11-18(16)27-22(28)20-17(26-24(27)31)12-33-21(20)23(29)30/h1,3,5,7,9-12,19H,2,4,6,8H2,(H,26,31)(H,29,30)
InChIKeyMCZJSAAGVRZTHE-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.94
Rot. Bonds4

About 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

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 (PubChem CID 118097969) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118097969
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC Name3-[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
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cc(OC4CCCCc5ccccc54)ccc3Cl)c(=O)c12
InChIInChI=1S/C24H19ClN2O5S/c25-16-10-9-14(32-19-8-4-2-6-13-5-1-3-7-15(13)19)11-18(16)27-22(28)20-17(26-24(27)31)12-33-21(20)23(29)30/h1,3,5,7,9-12,19H,2,4,6,8H2,(H,26,31)(H,29,30)
InChIKeyMCZJSAAGVRZTHE-UHFFFAOYSA-N
XLogP4.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[2-chloro-5-[methyl(phenyl)carbamoyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656822
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
3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098068
3-[2-chloro-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-1H-quinazoline-2,4-dione
CID 23119972
3-[5-[2-(3-chlorophenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097987
2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyridine-4-carboxylic acid
CID 43166910
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
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1scc2[nH]c(=O)n(-c3cc(OC4CCCCc5ccccc54)ccc3Cl)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is MCZJSAAGVRZTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c25-16-10-9-14(32-19-8-4-2-6-13-5-1-3-7-15(13)19)11-18(16)27-22(28)20-17(26-24(27)31)12-33-21(20)23(29)30/h1,3,5,7,9-12,19H,2,4,6,8H2,(H,26,31)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 482.95 g/mol, XLogP of 4.94, 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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yloxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).