4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one

C19H23NO3S — CID 126812463

IUPAC4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
SMILESO=C(CCCc1csc2ccccc12)N1CCOCC12CCOC2
InChIInChI=1S/C19H23NO3S/c21-18(20-9-11-23-14-19(20)8-10-22-13-19)7-3-4-15-12-24-17-6-2-1-5-16(15)17/h1-2,5-6,12H,3-4,7-11,13-14H2
InChIKeyGRVFCJVEWMYGKZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.24
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one

4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one (PubChem CID 126812463) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
PubChem CID126812463
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
SMILESO=C(CCCc1csc2ccccc12)N1CCOCC12CCOC2
InChIInChI=1S/C19H23NO3S/c21-18(20-9-11-23-14-19(20)8-10-22-13-19)7-3-4-15-12-24-17-6-2-1-5-16(15)17/h1-2,5-6,12H,3-4,7-11,13-14H2
InChIKeyGRVFCJVEWMYGKZ-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one with MolForge

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Related Compounds

(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628897
1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)-2-thiophen-2-ylethanone
CID 119037778
2-[1-[4-(1-benzothiophen-3-yl)butanoyl]piperidin-4-yl]acetamide
CID 126790115
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
CID 119417625
1-[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-2-thiophen-3-ylethanone
CID 99841411
N-[2-(1-benzothiophen-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71868526
4-(1-benzothiophen-3-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492353
4-[2-[3-(1-benzothiophen-3-yl)propyl]cyclohexyl]morpholine
CID 21045507
4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
CID 167919268
N-(1-benzothiophen-3-ylmethyl)-3-methyloxolan-3-amine
CID 115768581

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one?
The IUPAC name of 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one (CID 126812463) is 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one is O=C(CCCc1csc2ccccc12)N1CCOCC12CCOC2.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one?
The InChIKey is GRVFCJVEWMYGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-18(20-9-11-23-14-19(20)8-10-22-13-19)7-3-4-15-12-24-17-6-2-1-5-16(15)17/h1-2,5-6,12H,3-4,7-11,13-14H2.
What are the key properties of 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one?
4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one is sourced from PubChem (CID 126812463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).