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

C15H20N2OS — CID 31182343

IUPACN-[(E)-[(1R,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)c1cccs1)C2
InChIInChI=1S/C15H20N2OS/c1-14(2)10-6-7-15(14,3)12(9-10)16-17-13(18)11-5-4-8-19-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)/b16-12+/t10-,15+/m1/s1
InChIKeyFBJZVVZKWGXNSW-YMQMSPFBSA-N
MW276.40 g/mol
LogP3.68
Rot. Bonds2

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

N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide (PubChem CID 31182343) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
PubChem CID31182343
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-[(E)-[(1R,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)c1cccs1)C2
InChIInChI=1S/C15H20N2OS/c1-14(2)10-6-7-15(14,3)12(9-10)16-17-13(18)11-5-4-8-19-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)/b16-12+/t10-,15+/m1/s1
InChIKeyFBJZVVZKWGXNSW-YMQMSPFBSA-N
XLogP3.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.68
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 N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide (CID 31182343) is N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[(1R,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)c1cccs1)C2.
What is the InChIKey of N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
The InChIKey is FBJZVVZKWGXNSW-YMQMSPFBSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-14(2)10-6-7-15(14,3)12(9-10)16-17-13(18)11-5-4-8-19-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)/b16-12+/t10-,15+/m1/s1.
What are the key properties of N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide?
N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 31182343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).