5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide

C15H19ClN2OS — CID 23327905

IUPAC5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C15H19ClN2OS/c1-14(2)9-6-7-15(14,3)11(8-9)17-18-13(19)10-4-5-12(16)20-10/h4-5,9H,6-8H2,1-3H3,(H,18,19)/b17-11+/t9-,15-/m1/s1
InChIKeyHEUNBJBXHXJWNM-FIQMWLOPSA-N
MW310.85 g/mol
LogP4.33
Rot. Bonds2

About 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide

5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide (PubChem CID 23327905) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
PubChem CID23327905
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C15H19ClN2OS/c1-14(2)9-6-7-15(14,3)11(8-9)17-18-13(19)10-4-5-12(16)20-10/h4-5,9H,6-8H2,1-3H3,(H,18,19)/b17-11+/t9-,15-/m1/s1
InChIKeyHEUNBJBXHXJWNM-FIQMWLOPSA-N
XLogP4.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide (CID 23327905) is 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccc(Cl)s1)C2.
What is the InChIKey of 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The InChIKey is HEUNBJBXHXJWNM-FIQMWLOPSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-14(2)9-6-7-15(14,3)11(8-9)17-18-13(19)10-4-5-12(16)20-10/h4-5,9H,6-8H2,1-3H3,(H,18,19)/b17-11+/t9-,15-/m1/s1.
What are the key properties of 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide has a molecular weight of 310.85 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 23327905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).