(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide

C13H16N2OS — CID 5414581

IUPAC(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(N/N=C\c1cccs1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N2OS/c16-13(12-7-9-3-4-10(12)6-9)15-14-8-11-2-1-5-17-11/h1-2,5,8-10,12H,3-4,6-7H2,(H,15,16)/b14-8-/t9-,10+,12+/m0/s1
InChIKeyDJWDETGXNBGOHX-YIUJMVDFSA-N
MW248.35 g/mol
LogP2.63
Rot. Bonds3

About (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 5414581) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID5414581
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(N/N=C\c1cccs1)[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N2OS/c16-13(12-7-9-3-4-10(12)6-9)15-14-8-11-2-1-5-17-11/h1-2,5,8-10,12H,3-4,6-7H2,(H,15,16)/b14-8-/t9-,10+,12+/m0/s1
InChIKeyDJWDETGXNBGOHX-YIUJMVDFSA-N
XLogP2.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.63
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 (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide (CID 5414581) is (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide is O=C(N/N=C\c1cccs1)[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DJWDETGXNBGOHX-YIUJMVDFSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-13(12-7-9-3-4-10(12)6-9)15-14-8-11-2-1-5-17-11/h1-2,5,8-10,12H,3-4,6-7H2,(H,15,16)/b14-8-/t9-,10+,12+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 248.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 5414581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).