2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid

C26H20N2O2S — CID 177366890

IUPAC2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccccc2C(=O)O)c2sc3c(-c4ccccc4)ccnc3c2c1
InChIInChI=1S/C26H20N2O2S/c1-16-13-18(15-28-22-10-6-5-9-20(22)26(29)30)24-21(14-16)23-25(31-24)19(11-12-27-23)17-7-3-2-4-8-17/h2-14,28H,15H2,1H3,(H,29,30)
InChIKeyLZLJALJTFYAPDF-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.74
Rot. Bonds5

About 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid

2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid (PubChem CID 177366890) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid
PubChem CID177366890
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccccc2C(=O)O)c2sc3c(-c4ccccc4)ccnc3c2c1
InChIInChI=1S/C26H20N2O2S/c1-16-13-18(15-28-22-10-6-5-9-20(22)26(29)30)24-21(14-16)23-25(31-24)19(11-12-27-23)17-7-3-2-4-8-17/h2-14,28H,15H2,1H3,(H,29,30)
InChIKeyLZLJALJTFYAPDF-UHFFFAOYSA-N
XLogP6.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid with MolForge

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Related Compounds

tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366765
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-[[(1R)-1-[8-methyl-4-(2-methyl-1,3-thiazol-5-yl)-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366782
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
CID 43774575
2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108803274
2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
CID 54047991
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid (CID 177366890) is 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid is Cc1cc(CNc2ccccc2C(=O)O)c2sc3c(-c4ccccc4)ccnc3c2c1.
What is the InChIKey of 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid?
The InChIKey is LZLJALJTFYAPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-16-13-18(15-28-22-10-6-5-9-20(22)26(29)30)24-21(14-16)23-25(31-24)19(11-12-27-23)17-7-3-2-4-8-17/h2-14,28H,15H2,1H3,(H,29,30).
What are the key properties of 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid?
2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid has a molecular weight of 424.53 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 177366890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).