3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

C20H21Cl2N3O4S — CID 58022840

IUPAC3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCOCCO)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3O4S/c1-23-17-16(14-3-2-13(21)12-15(14)22)18(19(27)24-4-8-28-11-7-26)30-20(17)25-5-9-29-10-6-25/h2-3,12,26H,4-11H2,(H,24,27)
InChIKeyPIPUTBXPYYQQNC-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.85
Rot. Bonds8

About 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 58022840) has the molecular formula C20H21Cl2N3O4S and a molecular weight of 470.38 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID58022840
Molecular FormulaC20H21Cl2N3O4S
Molecular Weight470.38 g/mol
Exact Mass469.06
IUPAC Name3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCOCCO)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3O4S/c1-23-17-16(14-3-2-13(21)12-15(14)22)18(19(27)24-4-8-28-11-7-26)30-20(17)25-5-9-29-10-6-25/h2-3,12,26H,4-11H2,(H,24,27)
InChIKeyPIPUTBXPYYQQNC-UHFFFAOYSA-N
XLogP3.85
TPSA75.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 58022840) is 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCOCCO)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is PIPUTBXPYYQQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S/c1-23-17-16(14-3-2-13(21)12-15(14)22)18(19(27)24-4-8-28-11-7-26)30-20(17)25-5-9-29-10-6-25/h2-3,12,26H,4-11H2,(H,24,27).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 470.38 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 58022840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).