4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

C20H17N3O3S — CID 88589355

IUPAC4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C20H17N3O3S/c1-21-17-16(11-13-2-3-14-4-5-22-12-15(14)10-13)18(20(24)25)27-19(17)23-6-8-26-9-7-23/h2-5,10,12H,6-9,11H2,(H,24,25)
InChIKeyPQWCXMTXWNVKKI-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.97
Rot. Bonds4

About 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 88589355) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID88589355
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1
InChIInChI=1S/C20H17N3O3S/c1-21-17-16(11-13-2-3-14-4-5-22-12-15(14)10-13)18(20(24)25)27-19(17)23-6-8-26-9-7-23/h2-5,10,12H,6-9,11H2,(H,24,25)
InChIKeyPQWCXMTXWNVKKI-UHFFFAOYSA-N
XLogP3.97
TPSA67.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 88589355) is 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccncc2c1.
What is the InChIKey of 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is PQWCXMTXWNVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-21-17-16(11-13-2-3-14-4-5-22-12-15(14)10-13)18(20(24)25)27-19(17)23-6-8-26-9-7-23/h2-5,10,12H,6-9,11H2,(H,24,25).
What are the key properties of 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 88589355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).