ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate

C26H36FNO4S2 — CID 154673958

IUPACethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
SMILESCC.CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)OC)cc2S(=O)C1
InChIInChI=1S/C24H30FNO4S2.C2H6/c1-4-5-6-17-15-26(19-9-7-18(25)8-10-19)20-13-22(31-3)21(14-23(20)32(28)16-17)30-12-11-24(27)29-2;1-2/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3;1-2H3
InChIKeyLRSOILXBPYBKCW-UHFFFAOYSA-N
MW509.71 g/mol
LogP6.58
Rot. Bonds9

About ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate

ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate (PubChem CID 154673958) has the molecular formula C26H36FNO4S2 and a molecular weight of 509.71 g/mol. Its IUPAC name is ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
PubChem CID154673958
Molecular FormulaC26H36FNO4S2
Molecular Weight509.71 g/mol
Exact Mass509.21
IUPAC Nameethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
SMILESCC.CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)OC)cc2S(=O)C1
InChIInChI=1S/C24H30FNO4S2.C2H6/c1-4-5-6-17-15-26(19-9-7-18(25)8-10-19)20-13-22(31-3)21(14-23(20)32(28)16-17)30-12-11-24(27)29-2;1-2/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3;1-2H3
InChIKeyLRSOILXBPYBKCW-UHFFFAOYSA-N
XLogP6.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673987
3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673936
(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane
CID 153372061
dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
CID 166505264
3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
CID 146271989
ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
CID 166153115
methyl 3-(2-methylsulfanylphenoxy)propanoate
CID 63648637
(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 163389083
(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
CID 156748653
ethyl (Z)-3-[[3,3-dibutyl-5-(3,4-difluorophenyl)-7-methylsulfanyl-1-oxo-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
CID 146272018
methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
CID 162773339

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate?
The IUPAC name of ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate (CID 154673958) is ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate.
What is the SMILES notation for ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate?
The canonical SMILES for ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate is CC.CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)OC)cc2S(=O)C1.
What is the InChIKey of ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate?
The InChIKey is LRSOILXBPYBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S2.C2H6/c1-4-5-6-17-15-26(19-9-7-18(25)8-10-19)20-13-22(31-3)21(14-23(20)32(28)16-17)30-12-11-24(27)29-2;1-2/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate?
ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate has a molecular weight of 509.71 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate is sourced from PubChem (CID 154673958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).