4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid

C21H22N2O3S — CID 88589351

IUPAC4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O3S/c1-22-18-17(13-14-6-7-15-4-2-3-5-16(15)12-14)19(21(24)25)27-20(18)23-8-10-26-11-9-23/h6-7,12H,2-5,8-11,13H2,(H,24,25)
InChIKeyMDWSETQFYOLQSU-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.30
Rot. Bonds4

About 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid

4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid (PubChem CID 88589351) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid
PubChem CID88589351
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O3S/c1-22-18-17(13-14-6-7-15-4-2-3-5-16(15)12-14)19(21(24)25)27-20(18)23-8-10-26-11-9-23/h6-7,12H,2-5,8-11,13H2,(H,24,25)
InChIKeyMDWSETQFYOLQSU-UHFFFAOYSA-N
XLogP4.30
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022823
4-Isocyano-5-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 58022856
3-(4-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022886
4-Isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 58022892
4-Cyano-3-[(3-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095544
4-Cyano-3-[(7-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095661
4-Cyano-3-[(1-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095662
4-Cyano-3-[(5-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095701
4-Cyano-3-[fluoro(naphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095810
4-Cyano-3-(3-fluoro-1-naphthalen-2-ylpropyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095815
4-Cyano-3-[(4-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095824
4-Cyano-3-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095836

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid (CID 88589351) is 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2c(c1)CCCC2.
What is the InChIKey of 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid?
The InChIKey is MDWSETQFYOLQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-22-18-17(13-14-6-7-15-4-2-3-5-16(15)12-14)19(21(24)25)27-20(18)23-8-10-26-11-9-23/h6-7,12H,2-5,8-11,13H2,(H,24,25).
What are the key properties of 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid?
4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 88589351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).