7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid

C22H18N2O2S2 — CID 15951100

IUPAC7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1c(SCc2ccccc2)nc2ccsc2c1NCc1ccccc1
InChIInChI=1S/C22H18N2O2S2/c25-22(26)18-19(23-13-15-7-3-1-4-8-15)20-17(11-12-27-20)24-21(18)28-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyOCOUONBGRQVDGF-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.90
Rot. Bonds7

About 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid

7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 15951100) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID15951100
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1c(SCc2ccccc2)nc2ccsc2c1NCc1ccccc1
InChIInChI=1S/C22H18N2O2S2/c25-22(26)18-19(23-13-15-7-3-1-4-8-15)20-17(11-12-27-20)24-21(18)28-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyOCOUONBGRQVDGF-UHFFFAOYSA-N
XLogP5.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzylamino)thieno[3,2-b]pyridine-6-carboxylic acid
CID 152718891
N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
CID 110826182
4-(benzylamino)-6-benzylsulfanyl-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979333
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
CID 139501612
4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
CID 46854265
2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
CID 19787151
N-benzyl-3-(4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl)propanamide
CID 50844707
4-benzylsulfanylquinazoline-2-carboxylic acid
CID 62406567
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
CID 5073265
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979457
4-methyl-N-[(3-phenylphenyl)methyl]thieno[3,2-d]pyrimidin-2-amine
CID 71097005
4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 16770810

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid (CID 15951100) is 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid is O=C(O)c1c(SCc2ccccc2)nc2ccsc2c1NCc1ccccc1.
What is the InChIKey of 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is OCOUONBGRQVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c25-22(26)18-19(23-13-15-7-3-1-4-8-15)20-17(11-12-27-20)24-21(18)28-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid?
7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 15951100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).