4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione

C27H25N3O5S — CID 153375836

IUPAC4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione
SMILESO=C1CCC(=O)On2c(=O)c(cc3ccc(CCN4CCN(c5cccc6sccc56)CC4)cc32)O1
InChIInChI=1S/C27H25N3O5S/c31-25-6-7-26(32)35-30-22-16-18(4-5-19(22)17-23(34-25)27(30)33)8-10-28-11-13-29(14-12-28)21-2-1-3-24-20(21)9-15-36-24/h1-5,9,15-17H,6-8,10-14H2
InChIKeyOYUCSJHMBGJELV-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.24
Rot. Bonds4

About 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione

4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione (PubChem CID 153375836) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione.

Molecular Properties

Compound Name4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione
PubChem CID153375836
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione
SMILESO=C1CCC(=O)On2c(=O)c(cc3ccc(CCN4CCN(c5cccc6sccc56)CC4)cc32)O1
InChIInChI=1S/C27H25N3O5S/c31-25-6-7-26(32)35-30-22-16-18(4-5-19(22)17-23(34-25)27(30)33)8-10-28-11-13-29(14-12-28)21-2-1-3-24-20(21)9-15-36-24/h1-5,9,15-17H,6-8,10-14H2
InChIKeyOYUCSJHMBGJELV-UHFFFAOYSA-N
XLogP3.24
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione with MolForge

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Related Compounds

7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 138374883
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 138374857
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-2-thione
CID 129186535
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 146190428

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione?
The IUPAC name of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione (CID 153375836) is 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione.
What is the SMILES notation for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione?
The canonical SMILES for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione is O=C1CCC(=O)On2c(=O)c(cc3ccc(CCN4CCN(c5cccc6sccc56)CC4)cc32)O1.
What is the InChIKey of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione?
The InChIKey is OYUCSJHMBGJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c31-25-6-7-26(32)35-30-22-16-18(4-5-19(22)17-23(34-25)27(30)33)8-10-28-11-13-29(14-12-28)21-2-1-3-24-20(21)9-15-36-24/h1-5,9,15-17H,6-8,10-14H2.
What are the key properties of 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione?
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione has a molecular weight of 503.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-10,15-dioxa-1-azatricyclo[7.6.1.02,7]hexadeca-2(7),3,5,8-tetraene-11,14,16-trione is sourced from PubChem (CID 153375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).