7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one

C46H59N3O3S — CID 89435453

IUPAC7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(C4=CC=CC5SC=CC45)CC3)cc21
InChIInChI=1S/C46H59N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-45(50)49-43-38-40(28-26-39(43)27-29-46(49)51)52-36-21-20-31-47-32-34-48(35-33-47)42-23-22-24-44-41(42)30-37-53-44/h4-5,7-8,10-11,13-14,16-17,22-24,26-30,37-38,41,44H,2-3,6,9,12,15,18-21,25,31-36H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyAHOJVIFPECEVLO-JEBPEJKESA-N
MW734.06 g/mol
LogP10.43
Rot. Bonds21

About 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one

7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one (PubChem CID 89435453) has the molecular formula C46H59N3O3S and a molecular weight of 734.06 g/mol. Its IUPAC name is 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one
PubChem CID89435453
Molecular FormulaC46H59N3O3S
Molecular Weight734.06 g/mol
Exact Mass733.43
IUPAC Name7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(C4=CC=CC5SC=CC45)CC3)cc21
InChIInChI=1S/C46H59N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-45(50)49-43-38-40(28-26-39(43)27-29-46(49)51)52-36-21-20-31-47-32-34-48(35-33-47)42-23-22-24-44-41(42)30-37-53-44/h4-5,7-8,10-11,13-14,16-17,22-24,26-30,37-38,41,44H,2-3,6,9,12,15,18-21,25,31-36H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyAHOJVIFPECEVLO-JEBPEJKESA-N
XLogP10.43
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one?
The IUPAC name of 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one (CID 89435453) is 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one?
The canonical SMILES for 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(C4=CC=CC5SC=CC45)CC3)cc21.
What is the InChIKey of 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one?
The InChIKey is AHOJVIFPECEVLO-JEBPEJKESA-N. The full InChI is InChI=1S/C46H59N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-45(50)49-43-38-40(28-26-39(43)27-29-46(49)51)52-36-21-20-31-47-32-34-48(35-33-47)42-23-22-24-44-41(42)30-37-53-44/h4-5,7-8,10-11,13-14,16-17,22-24,26-30,37-38,41,44H,2-3,6,9,12,15,18-21,25,31-36H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one?
7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one has a molecular weight of 734.06 g/mol, XLogP of 10.43, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3a,7a-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoyl]quinolin-2-one is sourced from PubChem (CID 89435453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).