2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid

C22H17ClN2O4S — CID 177001170

IUPAC2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccc(-c2nc3sc4cc(Cl)ccc4c3c(=O)n2CC(=O)O)c(C2CC2)c1
InChIInChI=1S/C22H17ClN2O4S/c1-29-13-5-7-14(16(9-13)11-2-3-11)20-24-21-19(22(28)25(20)10-18(26)27)15-6-4-12(23)8-17(15)30-21/h4-9,11H,2-3,10H2,1H3,(H,26,27)
InChIKeySSQVSWSTQLLELY-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.90
Rot. Bonds5

About 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid

2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 177001170) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID177001170
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCOc1ccc(-c2nc3sc4cc(Cl)ccc4c3c(=O)n2CC(=O)O)c(C2CC2)c1
InChIInChI=1S/C22H17ClN2O4S/c1-29-13-5-7-14(16(9-13)11-2-3-11)20-24-21-19(22(28)25(20)10-18(26)27)15-6-4-12(23)8-17(15)30-21/h4-9,11H,2-3,10H2,1H3,(H,26,27)
InChIKeySSQVSWSTQLLELY-UHFFFAOYSA-N
XLogP4.90
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750699
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001132
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750662
2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid
CID 177001279
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265193
3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
CID 170543330
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265209
7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001271
N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
CID 169265251
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750665
3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one
CID 170543337
5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile
CID 177001126

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid (CID 177001170) is 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid is COc1ccc(-c2nc3sc4cc(Cl)ccc4c3c(=O)n2CC(=O)O)c(C2CC2)c1.
What is the InChIKey of 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is SSQVSWSTQLLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c1-29-13-5-7-14(16(9-13)11-2-3-11)20-24-21-19(22(28)25(20)10-18(26)27)15-6-4-12(23)8-17(15)30-21/h4-9,11H,2-3,10H2,1H3,(H,26,27).
What are the key properties of 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid?
2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 440.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 177001170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).