4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

C17H16N2O4S — CID 58022836

IUPAC4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-14-13(11-3-5-12(22-2)6-4-11)15(17(20)21)24-16(14)19-7-9-23-10-8-19/h3-6H,7-10H2,2H3,(H,20,21)
InChIKeyRGUABXGLIPJQJB-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.51
Rot. Bonds4

About 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 58022836) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID58022836
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-14-13(11-3-5-12(22-2)6-4-11)15(17(20)21)24-16(14)19-7-9-23-10-8-19/h3-6H,7-10H2,2H3,(H,20,21)
InChIKeyRGUABXGLIPJQJB-UHFFFAOYSA-N
XLogP3.51
TPSA63.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.51
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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Related Compounds

3-(2,4-dichlorophenyl)-4-isocyano-N-(2-methoxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022909
4-isocyano-5-morpholin-4-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophene-2-carboxylic acid
CID 88589351
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
4-isocyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589355
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022855
N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 59249988
2-[3-(4-methoxyphenyl)-5-morpholin-4-yl-1,2,4-thiadiazol-2-ium-2-yl]acetamide
CID 10671718
2-[5-(4-methoxyphenyl)-4-methyl-6-morpholin-4-yl-2-pyridinyl]-1-piperidin-1-ylethanone
CID 10070098
4-[3-isocyano-5-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]morpholine
CID 160742559
3-(4-methoxyphenyl)-1-methyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110556352
4-(4-methoxyphenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
CID 21479706

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 58022836) is 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(OC)cc1.
What is the InChIKey of 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is RGUABXGLIPJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-18-14-13(11-3-5-12(22-2)6-4-11)15(17(20)21)24-16(14)19-7-9-23-10-8-19/h3-6H,7-10H2,2H3,(H,20,21).
What are the key properties of 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 58022836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).