3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

C22H18N2O2S2 — CID 1261564

IUPAC3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
SMILESN#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1
InChIInChI=1S/C22H18N2O2S2/c23-12-14-7-9-15(10-8-14)13-28-21-19(22(25)26)16-4-1-2-5-17(16)20(24-21)18-6-3-11-27-18/h3,6-11H,1-2,4-5,13H2,(H,25,26)
InChIKeyMSPMNEMWIHPQQP-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.55
Rot. Bonds5

About 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid (PubChem CID 1261564) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
PubChem CID1261564
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
SMILESN#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1
InChIInChI=1S/C22H18N2O2S2/c23-12-14-7-9-15(10-8-14)13-28-21-19(22(25)26)16-4-1-2-5-17(16)20(24-21)18-6-3-11-27-18/h3,6-11H,1-2,4-5,13H2,(H,25,26)
InChIKeyMSPMNEMWIHPQQP-UHFFFAOYSA-N
XLogP5.55
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

4-({[3-Cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid
CID 1215407
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
{[3-Cyano-4-phenyl-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 5129587
1-Amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylic acid
CID 912244
(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-phenyl-acetic acid
CID 16682212
4-[5-Cyano-4-(2-thienyl)-6-(2-thienylmethylthio)-2-pyridyl]benzoic acid
CID 3531968
US10548313, Formula Ia-xxi
CID 117741144
{[4-Cyano-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}(phenyl)acetic acid
CID 4197008
2-[(4-Chlorophenyl)cyanomethylthio]-4-phenyl-6-(2-thienyl)pyridine-3-carboxyli c acid
CID 4392522
4-(4-Fluorophenyl)-2-propan-2-yl-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 21471523
4-[(3-Cyano-4,6-di(2-thienyl)-2-pyridylthio)methyl]benzoic acid
CID 3372165
2-Methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19257220

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid (CID 1261564) is 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid is N#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
The InChIKey is MSPMNEMWIHPQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c23-12-14-7-9-15(10-8-14)13-28-21-19(22(25)26)16-4-1-2-5-17(16)20(24-21)18-6-3-11-27-18/h3,6-11H,1-2,4-5,13H2,(H,25,26).
What are the key properties of 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid?
3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 1261564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).