2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid

C22H18N2O2S2 — CID 4197008

IUPAC2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(SC(C(=O)O)c2ccccc2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C22H18N2O2S2/c23-13-17-15-9-4-5-10-16(15)19(18-11-6-12-27-18)24-21(17)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)
InChIKeyXSPHEOPNDQFHPT-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.48
Rot. Bonds5

About 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid

2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 4197008) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid
PubChem CID4197008
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(SC(C(=O)O)c2ccccc2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C22H18N2O2S2/c23-13-17-15-9-4-5-10-16(15)19(18-11-6-12-27-18)24-21(17)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)
InChIKeyXSPHEOPNDQFHPT-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid (CID 4197008) is 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid is N#Cc1c(SC(C(=O)O)c2ccccc2)nc(-c2cccs2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is XSPHEOPNDQFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c23-13-17-15-9-4-5-10-16(15)19(18-11-6-12-27-18)24-21(17)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26).
What are the key properties of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid?
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 406.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 4197008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).