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

C18H18Cl2N4O2S — CID 59249988

IUPACN-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCN)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9,21H2,(H,23,25)
InChIKeySXDGIYALDPVBCC-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.80
Rot. Bonds5

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

N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 59249988) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID59249988
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC NameN-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCN)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9,21H2,(H,23,25)
InChIKeySXDGIYALDPVBCC-UHFFFAOYSA-N
XLogP3.80
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 59249988) is N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCN)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is SXDGIYALDPVBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9,21H2,(H,23,25).
What are the key properties of N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 425.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 59249988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).