4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H24N2O3S — CID 77088345

IUPAC4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)c3scc4c3CCCC4)CC2)OCC1=O
InChIInChI=1S/C18H24N2O3S/c1-19-12-18(23-10-15(19)21)6-8-20(9-7-18)17(22)16-14-5-3-2-4-13(14)11-24-16/h11H,2-10,12H2,1H3
InChIKeyNZWIXWWCDVAFGR-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.09
Rot. Bonds1

About 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 77088345) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID77088345
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)c3scc4c3CCCC4)CC2)OCC1=O
InChIInChI=1S/C18H24N2O3S/c1-19-12-18(23-10-15(19)21)6-8-20(9-7-18)17(22)16-14-5-3-2-4-13(14)11-24-16/h11H,2-10,12H2,1H3
InChIKeyNZWIXWWCDVAFGR-UHFFFAOYSA-N
XLogP2.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-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 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 77088345) is 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN1CC2(CCN(C(=O)c3scc4c3CCCC4)CC2)OCC1=O.
What is the InChIKey of 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NZWIXWWCDVAFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-19-12-18(23-10-15(19)21)6-8-20(9-7-18)17(22)16-14-5-3-2-4-13(14)11-24-16/h11H,2-10,12H2,1H3.
What are the key properties of 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.47 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 77088345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).