3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid

C19H14N4O2S — CID 123631245

IUPAC3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(N(c3ccccn3)c3ncccn3)cc12
InChIInChI=1S/C19H14N4O2S/c1-12-14-11-13(6-7-15(14)26-17(12)18(24)25)23(16-5-2-3-8-20-16)19-21-9-4-10-22-19/h2-11H,1H3,(H,24,25)
InChIKeyVPSSJKUJMSOBFF-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.56
Rot. Bonds4

About 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid

3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 123631245) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid
PubChem CID123631245
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(N(c3ccccn3)c3ncccn3)cc12
InChIInChI=1S/C19H14N4O2S/c1-12-14-11-13(6-7-15(14)26-17(12)18(24)25)23(16-5-2-3-8-20-16)19-21-9-4-10-22-19/h2-11H,1H3,(H,24,25)
InChIKeyVPSSJKUJMSOBFF-UHFFFAOYSA-N
XLogP4.56
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
CID 58855180
4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid
CID 118238594
9,10-ditert-butyl-7-N,7-N-diphenyl-2-N,2-N-dipyridin-2-ylanthracene-2,7-diamine
CID 59194887
2-N,2-N,7-N,7-N-tetrapyridin-2-ylnaphthalene-2,7-diamine
CID 102277389
3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
CID 130303970
4-(N-pyridin-2-ylanilino)benzamide
CID 123830429
N-[4-[[4-(dipyridin-2-ylamino)phenyl]-dimethylsilyl]phenyl]-N-pyridin-2-ylpyridin-2-amine
CID 101222424
1-N,1-N-dipyridin-2-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074307
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 166860696
2-[4-[methyl(pyridin-2-yl)amino]phenyl]acetic acid
CID 54597167
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid (CID 123631245) is 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(N(c3ccccn3)c3ncccn3)cc12.
What is the InChIKey of 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is VPSSJKUJMSOBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-12-14-11-13(6-7-15(14)26-17(12)18(24)25)23(16-5-2-3-8-20-16)19-21-9-4-10-22-19/h2-11H,1H3,(H,24,25).
What are the key properties of 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid?
3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[pyridin-2-yl(pyrimidin-2-yl)amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 123631245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).