(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane

C13H17NO3S2 — CID 124869526

IUPAC(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C13H17NO3S2/c1-2-7-17-13-10-5-6-11(13)14(9-10)19(15,16)12-4-3-8-18-12/h2-4,8,10-11,13H,1,5-7,9H2/t10-,11+,13-/m0/s1
InChIKeySKOUSHGXBBWDQA-LOWVWBTDSA-N
MW299.42 g/mol
LogP2.10
Rot. Bonds5

About (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane

(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 124869526) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID124869526
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C13H17NO3S2/c1-2-7-17-13-10-5-6-11(13)14(9-10)19(15,16)12-4-3-8-18-12/h2-4,8,10-11,13H,1,5-7,9H2/t10-,11+,13-/m0/s1
InChIKeySKOUSHGXBBWDQA-LOWVWBTDSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386426
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869175
(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97403353
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 124912347
(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124799858
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-thiophen-2-ylsulfonylmorpholine
CID 4501487
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane (CID 124869526) is (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane is C=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccs1)C2.
What is the InChIKey of (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is SKOUSHGXBBWDQA-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-2-7-17-13-10-5-6-11(13)14(9-10)19(15,16)12-4-3-8-18-12/h2-4,8,10-11,13H,1,5-7,9H2/t10-,11+,13-/m0/s1.
What are the key properties of (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane?
(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 299.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124869526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).