methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate

C26H30N2O4S — CID 11539976

IUPACmethyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CCCN2CCC(O)Cc2ccc3sccc3c2)cc1
InChIInChI=1S/C26H30N2O4S/c1-32-26(31)21-7-4-19(5-8-21)10-15-28-25(30)3-2-13-27(28)14-11-23(29)18-20-6-9-24-22(17-20)12-16-33-24/h4-9,12,16-17,23,29H,2-3,10-11,13-15,18H2,1H3
InChIKeyOCBCGPZVPQTKDE-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.06
Rot. Bonds9

About methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate

methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate (PubChem CID 11539976) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
PubChem CID11539976
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Namemethyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CCCN2CCC(O)Cc2ccc3sccc3c2)cc1
InChIInChI=1S/C26H30N2O4S/c1-32-26(31)21-7-4-19(5-8-21)10-15-28-25(30)3-2-13-27(28)14-11-23(29)18-20-6-9-24-22(17-20)12-16-33-24/h4-9,12,16-17,23,29H,2-3,10-11,13-15,18H2,1H3
InChIKeyOCBCGPZVPQTKDE-UHFFFAOYSA-N
XLogP4.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl p-[N-(R)-2-(1-benzothiophen-3-yl)-2-hydroxyethylcarbamoyl]benzoate
CID 100724776
4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 121268539
Tert-butyl 4-(4-(5-(methoxycarbonyl)benzo[b]thiophen-3-yl)-3-methylphenyl)piperidine-1-carboxylate
CID 121268568
Tert-butyl 4-(4-(5-(methoxycarbonyl)benzo[b]thiophen-3-yl)-3-methylphenyl)-3,6-dihydropyridine-1(2h)-carboxylate
CID 121268633
(2,2-Dihydroxythiomorpholin-4-yl)-[4-[5-(hydroxymethyl)-1-benzothiophen-3-yl]-3-methylphenyl]methanone
CID 132009754
methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
CID 142613858
5-[2-[4-[3-hydroxy-4-[3-[(E)-2-thiophen-3-ylethenyl]phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
CID 142613899
Methyl 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
CID 142613919
methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
CID 142613935
5-[2-[4-[3-Hydroxy-4-[3-(2-phenylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
CID 142613936
5-[2-[4-[(3S)-3-hydroxy-4-[3-[(E)-2-thiophen-3-ylethenyl]phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
CID 149270014
5-[2-[4-[3-Hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
CID 155250099

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate (CID 11539976) is methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CCCN2CCC(O)Cc2ccc3sccc3c2)cc1.
What is the InChIKey of methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate?
The InChIKey is OCBCGPZVPQTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-32-26(31)21-7-4-19(5-8-21)10-15-28-25(30)3-2-13-27(28)14-11-23(29)18-20-6-9-24-22(17-20)12-16-33-24/h4-9,12,16-17,23,29H,2-3,10-11,13-15,18H2,1H3.
What are the key properties of methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate?
methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate has a molecular weight of 466.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate is sourced from PubChem (CID 11539976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).