4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid

C25H18ClN3O3S — CID 12971879

IUPAC4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C25H18ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-12H,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJUUPPOBDBQMXIY-UHFFFAOYSA-N
MW475.96 g/mol
LogP6.48
Rot. Bonds6

About 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 12971879) has the molecular formula C25H18ClN3O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID12971879
Molecular FormulaC25H18ClN3O3S
Molecular Weight475.96 g/mol
Exact Mass475.08
IUPAC Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C25H18ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-12H,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJUUPPOBDBQMXIY-UHFFFAOYSA-N
XLogP6.48
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid with MolForge

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Related Compounds

2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
CID 22675023
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol
CID 70987489
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
CID 69179274
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
CID 22675002
2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378972
[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
CID 10231018
4-[(3-chloro-4-methoxyphenyl)methylamino]-5-methyl-2-pyridin-4-yl-N-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 10279747
3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 10118290
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid (CID 12971879) is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid is COc1ccc(CNc2nc(-c3ccc(C(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl.
What is the InChIKey of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is JUUPPOBDBQMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-12H,13H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 475.96 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 12971879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).