2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid

C20H14ClN3O2S — CID 19787151

IUPAC2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CNc2nc(Cl)nc3ccsc23)cc1
InChIInChI=1S/C20H14ClN3O2S/c21-20-23-16-9-10-27-17(16)18(24-20)22-11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)19(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24)
InChIKeyQJLBJGCDNSOSAU-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.32
Rot. Bonds5

About 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid

2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid (PubChem CID 19787151) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
PubChem CID19787151
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CNc2nc(Cl)nc3ccsc23)cc1
InChIInChI=1S/C20H14ClN3O2S/c21-20-23-16-9-10-27-17(16)18(24-20)22-11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)19(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24)
InChIKeyQJLBJGCDNSOSAU-UHFFFAOYSA-N
XLogP5.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-chloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 19742796
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-amine
CID 19787149
7-(benzylamino)thieno[3,2-b]pyridine-6-carboxylic acid
CID 152718891
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
CID 19779310
2-chloro-N-[(4-ethylphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886946
4-[[4-(2-carboxyphenyl)phenyl]methylamino]-2-methylquinoline-6-carboxylic acid
CID 54071769
2-chloro-N-[(5-methylfuran-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 112750238
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
CID 15951100
4-[[[2-chloro-5-(2-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
CID 166419807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid (CID 19787151) is 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CNc2nc(Cl)nc3ccsc23)cc1.
What is the InChIKey of 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid?
The InChIKey is QJLBJGCDNSOSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c21-20-23-16-9-10-27-17(16)18(24-20)22-11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)19(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid has a molecular weight of 395.87 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19787151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).