3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide

C18H18ClN3O2S — CID 58022833

IUPAC3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NC)c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClN3O2S/c1-11-10-12(4-5-13(11)19)14-15(20-2)18(22-6-8-24-9-7-22)25-16(14)17(23)21-3/h4-5,10H,6-9H2,1,3H3,(H,21,23)
InChIKeyFHTBMELPPGVVJM-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.12
Rot. Bonds3

About 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide

3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 58022833) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID58022833
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NC)c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClN3O2S/c1-11-10-12(4-5-13(11)19)14-15(20-2)18(22-6-8-24-9-7-22)25-16(14)17(23)21-3/h4-5,10H,6-9H2,1,3H3,(H,21,23)
InChIKeyFHTBMELPPGVVJM-UHFFFAOYSA-N
XLogP4.12
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide (CID 58022833) is 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NC)c1-c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is FHTBMELPPGVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-11-10-12(4-5-13(11)19)14-15(20-2)18(22-6-8-24-9-7-22)25-16(14)17(23)21-3/h4-5,10H,6-9H2,1,3H3,(H,21,23).
What are the key properties of 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide?
3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 375.88 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 58022833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).