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

C14H19NOS — CID 70889006

IUPAC(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(CC1=CCCS1)C(=O)[C@H]1CC2C=CC1C2
InChIInChI=1S/C14H19NOS/c1-15(9-12-3-2-6-17-12)14(16)13-8-10-4-5-11(13)7-10/h3-5,10-11,13H,2,6-9H2,1H3/t10?,11?,13-/m0/s1
InChIKeyUWADBTWAQVDYNJ-XIVSLSHWSA-N
MW249.38 g/mol
LogP2.68
Rot. Bonds3

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

(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 70889006) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID70889006
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(CC1=CCCS1)C(=O)[C@H]1CC2C=CC1C2
InChIInChI=1S/C14H19NOS/c1-15(9-12-3-2-6-17-12)14(16)13-8-10-4-5-11(13)7-10/h3-5,10-11,13H,2,6-9H2,1H3/t10?,11?,13-/m0/s1
InChIKeyUWADBTWAQVDYNJ-XIVSLSHWSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(3-Methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 146162127
N,N-Diethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 19810804
4-(3-Methylsulfanylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68204098
(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 70889004
N-butyl-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 108478416
N-ethyl-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 131131857
N-methyl-N-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 149985334
N-(2-ethylbutyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 153928741
N-butyl-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155012154
3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one
CID 10922568
N,N-dipropylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 12760877
N,N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15204421

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 70889006) is (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(CC1=CCCS1)C(=O)[C@H]1CC2C=CC1C2.
What is the InChIKey of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is UWADBTWAQVDYNJ-XIVSLSHWSA-N. The full InChI is InChI=1S/C14H19NOS/c1-15(9-12-3-2-6-17-12)14(16)13-8-10-4-5-11(13)7-10/h3-5,10-11,13H,2,6-9H2,1H3/t10?,11?,13-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 249.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydrothiophen-5-ylmethyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 70889006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).