N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide

C13H16N2OS — CID 27451247

IUPACN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1
InChIInChI=1S/C13H16N2OS/c1-8-4-11(7-17-8)13(16)15-14-12-6-9-2-3-10(12)5-9/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,16)/b14-12+/t9-,10+/m1/s1
InChIKeyJOZQPCNFHUMXHF-HSUGPYNZSA-N
MW248.35 g/mol
LogP2.96
Rot. Bonds2

About N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide

N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide (PubChem CID 27451247) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide
PubChem CID27451247
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1
InChIInChI=1S/C13H16N2OS/c1-8-4-11(7-17-8)13(16)15-14-12-6-9-2-3-10(12)5-9/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,16)/b14-12+/t9-,10+/m1/s1
InChIKeyJOZQPCNFHUMXHF-HSUGPYNZSA-N
XLogP2.96
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.96
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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Related Compounds

N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-5-propylthiophene-3-carboxamide
CID 17310858
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methylbenzamide
CID 4141533
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-4-hydroxybenzamide
CID 129431579
N-(2-bicyclo[2.2.1]heptanylideneamino)-3-methoxybenzamide
CID 4123679
N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide
CID 28742334
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
CID 7308879
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methoxybenzamide
CID 4251233
N-[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 98504378
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 129431197
N,N'-bis[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]oxamide
CID 98829133
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 98475772
N-[(Z)-[(1R,4R)-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 98111329

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide?
The IUPAC name of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide (CID 27451247) is N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide is Cc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1.
What is the InChIKey of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide?
The InChIKey is JOZQPCNFHUMXHF-HSUGPYNZSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-4-11(7-17-8)13(16)15-14-12-6-9-2-3-10(12)5-9/h4,7,9-10H,2-3,5-6H2,1H3,(H,15,16)/b14-12+/t9-,10+/m1/s1.
What are the key properties of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide?
N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide has a molecular weight of 248.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 27451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).