(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H17NOS — CID 70889004

IUPAC(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCC1=CCCS1)[C@H]1CC2C=CC1C2
InChIInChI=1S/C13H17NOS/c15-13(14-8-11-2-1-5-16-11)12-7-9-3-4-10(12)6-9/h2-4,9-10,12H,1,5-8H2,(H,14,15)/t9?,10?,12-/m0/s1
InChIKeyUOBXFVMDXPFLMW-CBINBANVSA-N
MW235.35 g/mol
LogP2.34
Rot. Bonds3

About (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 70889004) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID70889004
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCC1=CCCS1)[C@H]1CC2C=CC1C2
InChIInChI=1S/C13H17NOS/c15-13(14-8-11-2-1-5-16-11)12-7-9-3-4-10(12)6-9/h2-4,9-10,12H,1,5-8H2,(H,14,15)/t9?,10?,12-/m0/s1
InChIKeyUOBXFVMDXPFLMW-CBINBANVSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 70889004) is (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCC1=CCCS1)[C@H]1CC2C=CC1C2.
What is the InChIKey of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is UOBXFVMDXPFLMW-CBINBANVSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(14-8-11-2-1-5-16-11)12-7-9-3-4-10(12)6-9/h2-4,9-10,12H,1,5-8H2,(H,14,15)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 235.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 70889004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).