3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate

C23H25NO2S — CID 12894554

IUPAC3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate
SMILESCC(=O)OCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C23H25NO2S/c1-17(25)26-16-6-13-24-14-11-18-19(12-15-24)21-8-3-5-10-23(21)27-22-9-4-2-7-20(18)22/h2-5,7-10H,6,11-16H2,1H3
InChIKeyKXIKJLWDUUBODS-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.11
Rot. Bonds4

About 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate

3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate (PubChem CID 12894554) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate.

Molecular Properties

Compound Name3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate
PubChem CID12894554
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate
SMILESCC(=O)OCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C23H25NO2S/c1-17(25)26-16-6-13-24-14-11-18-19(12-15-24)21-8-3-5-10-23(21)27-22-9-4-2-7-20(18)22/h2-5,7-10H,6,11-16H2,1H3
InChIKeyKXIKJLWDUUBODS-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-(2-methylsulfanylethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
CID 12894575
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
CID 91748165
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate
CID 70507908
2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate
CID 21424975
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-2-ethylbenzene
CID 19776566
2-[2-(4-benzo[b][1,4]benzothiazepin-7-ylpiperazin-1-yl)ethoxy]ethyl acetate
CID 69489517
2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl acetate
CID 176891153
(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone
CID 70508500
3-diphenylphosphanylpropyl acetate
CID 57133096
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
CID 110174339
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910

Frequently Asked Questions

What is the IUPAC name of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate?
The IUPAC name of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate (CID 12894554) is 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate.
What is the SMILES notation for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate?
The canonical SMILES for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate is CC(=O)OCCCN1CCC2=C(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate?
The InChIKey is KXIKJLWDUUBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-17(25)26-16-6-13-24-14-11-18-19(12-15-24)21-8-3-5-10-23(21)27-22-9-4-2-7-20(18)22/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate?
3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate has a molecular weight of 379.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate is sourced from PubChem (CID 12894554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).