(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C18H24N2O3S — CID 95724435

IUPAC(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(C(=O)c3csc4c3CCCC4)CC2)OC1=O
InChIInChI=1S/C18H24N2O3S/c1-19-12-18(23-17(19)22)7-4-9-20(10-8-18)16(21)14-11-24-15-6-3-2-5-13(14)15/h11H,2-10,12H2,1H3/t18-/m0/s1
InChIKeyYQPYKKIIKZGRHT-SFHVURJKSA-N
MW348.47 g/mol
LogP3.07
Rot. Bonds1

About (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95724435) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95724435
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(C(=O)c3csc4c3CCCC4)CC2)OC1=O
InChIInChI=1S/C18H24N2O3S/c1-19-12-18(23-17(19)22)7-4-9-20(10-8-18)16(21)14-11-24-15-6-3-2-5-13(14)15/h11H,2-10,12H2,1H3/t18-/m0/s1
InChIKeyYQPYKKIIKZGRHT-SFHVURJKSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-methyl-9-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 126444687
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
CID 95713207
3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56884639
9-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56907002
9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171139978
(5R)-9-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723972
(5-methylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 72905582
(5S)-3-methyl-2-oxo-N-phenyl-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 95713099
3-methyl-7-(5-methyl-4-phenylthiophene-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90647729
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95724435) is (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1C[C@@]2(CCCN(C(=O)c3csc4c3CCCC4)CC2)OC1=O.
What is the InChIKey of (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is YQPYKKIIKZGRHT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-19-12-18(23-17(19)22)7-4-9-20(10-8-18)16(21)14-11-24-15-6-3-2-5-13(14)15/h11H,2-10,12H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 348.47 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95724435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).