4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid

C22H18N2O2S2 — CID 158223355

IUPAC4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILES[C-]#[N+]c1c(SCc2ccc(C(=O)O)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2O2S2/c1-23-20-19(18-7-4-12-27-18)16-5-2-3-6-17(16)24-21(20)28-13-14-8-10-15(11-9-14)22(25)26/h4,7-12H,2-3,5-6,13H2,(H,25,26)
InChIKeyRAHIJRDHKZFYMT-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.23
Rot. Bonds5

About 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid

4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 158223355) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID158223355
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid
SMILES[C-]#[N+]c1c(SCc2ccc(C(=O)O)cc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2O2S2/c1-23-20-19(18-7-4-12-27-18)16-5-2-3-6-17(16)24-21(20)28-13-14-8-10-15(11-9-14)22(25)26/h4,7-12H,2-3,5-6,13H2,(H,25,26)
InChIKeyRAHIJRDHKZFYMT-UHFFFAOYSA-N
XLogP6.23
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-benzylsulfanyl-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988169
6-amino-8-thiophen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
CID 178081756
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 1041786
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile
CID 6962573
4-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)amino]benzoic acid
CID 162494500

Frequently Asked Questions

What is the IUPAC name of 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid (CID 158223355) is 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid is [C-]#[N+]c1c(SCc2ccc(C(=O)O)cc2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is RAHIJRDHKZFYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-23-20-19(18-7-4-12-27-18)16-5-2-3-6-17(16)24-21(20)28-13-14-8-10-15(11-9-14)22(25)26/h4,7-12H,2-3,5-6,13H2,(H,25,26).
What are the key properties of 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid?
4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-isocyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 158223355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).