3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

C19H19Cl2N3O3S — CID 58022855

IUPAC3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCC(C)O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(25)10-23-18(26)17-15(13-4-3-12(20)9-14(13)21)16(22-2)19(28-17)24-5-7-27-8-6-24/h3-4,9,11,25H,5-8,10H2,1H3,(H,23,26)
InChIKeyAKYCUELTJQBTLE-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.22
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 58022855) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID58022855
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCC(C)O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(25)10-23-18(26)17-15(13-4-3-12(20)9-14(13)21)16(22-2)19(28-17)24-5-7-27-8-6-24/h3-4,9,11,25H,5-8,10H2,1H3,(H,23,26)
InChIKeyAKYCUELTJQBTLE-UHFFFAOYSA-N
XLogP4.22
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 59249988
3-(2,4-dichlorophenyl)-4-isocyano-N-(2-methoxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022909
CID 89121331
CID 89121331
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-4-yl)thiophen-2-yl]morpholine
CID 123773119
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carbaldehyde;3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid;propane-1,2-diamine
CID 158643436
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874
4-isocyano-3-(4-methoxyphenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022836
1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
CID 68639607
N-(2-hydroxypropyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 84574824
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 58022855) is 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCC(C)O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is AKYCUELTJQBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-11(25)10-23-18(26)17-15(13-4-3-12(20)9-14(13)21)16(22-2)19(28-17)24-5-7-27-8-6-24/h3-4,9,11,25H,5-8,10H2,1H3,(H,23,26).
What are the key properties of 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 58022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).