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

C26H20ClN3O3S — CID 22675023

IUPAC2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(CC(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C26H20ClN3O3S/c1-33-20-11-8-16(12-19(20)27)14-28-25-23-18-4-2-3-5-21(18)34-26(23)30-24(29-25)17-9-6-15(7-10-17)13-22(31)32/h2-12H,13-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyOUWADKYNNROTPP-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.41
Rot. Bonds7

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

2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid (PubChem CID 22675023) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
PubChem CID22675023
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(CC(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C26H20ClN3O3S/c1-33-20-11-8-16(12-19(20)27)14-28-25-23-18-4-2-3-5-21(18)34-26(23)30-24(29-25)17-9-6-15(7-10-17)13-22(31)32/h2-12H,13-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyOUWADKYNNROTPP-UHFFFAOYSA-N
XLogP6.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
CID 22675002
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-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378972
2-[4-[(4-hydroxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
CID 22675001
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
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
[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
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
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]benzoic acid
CID 69179274

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid (CID 22675023) is 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid is COc1ccc(CNc2nc(-c3ccc(CC(=O)O)cc3)nc3sc4ccccc4c23)cc1Cl.
What is the InChIKey of 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid?
The InChIKey is OUWADKYNNROTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-33-20-11-8-16(12-19(20)27)14-28-25-23-18-4-2-3-5-21(18)34-26(23)30-24(29-25)17-9-6-15(7-10-17)13-22(31)32/h2-12H,13-14H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid?
2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid has a molecular weight of 489.98 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 22675023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).