(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C17H24N2O3S — CID 110202322

IUPAC(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCOCCCN(C(=O)c2ccsc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C17H24N2O3S/c20-16-14-4-1-2-5-15(14)19(8-3-9-22-10-7-18-16)17(21)13-6-11-23-12-13/h6,11-12,14-15H,1-5,7-10H2,(H,18,20)/t14-,15+/m1/s1
InChIKeyUELXQFZKGXVRQS-CABCVRRESA-N
MW336.46 g/mol
LogP2.29
Rot. Bonds1

About (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202322) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202322
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCOCCCN(C(=O)c2ccsc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C17H24N2O3S/c20-16-14-4-1-2-5-15(14)19(8-3-9-22-10-7-18-16)17(21)13-6-11-23-12-13/h6,11-12,14-15H,1-5,7-10H2,(H,18,20)/t14-,15+/m1/s1
InChIKeyUELXQFZKGXVRQS-CABCVRRESA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110202322) is (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCOCCCN(C(=O)c2ccsc2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UELXQFZKGXVRQS-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-16-14-4-1-2-5-15(14)19(8-3-9-22-10-7-18-16)17(21)13-6-11-23-12-13/h6,11-12,14-15H,1-5,7-10H2,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 336.46 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(thiophene-3-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).