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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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).