methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate

C26H34FNO5S — CID 170940785

IUPACmethyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(C(=O)OC)cc2S(=O)(=O)C1
InChIInChI=1S/C26H34FNO5S/c1-5-7-13-26(14-8-6-2)17-28(20-11-9-19(27)10-12-20)22-16-23(32-3)21(25(29)33-4)15-24(22)34(30,31)18-26/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3
InChIKeySYPYDGRYKNKMBD-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.91
Rot. Bonds9

About methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate

methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate (PubChem CID 170940785) has the molecular formula C26H34FNO5S and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
PubChem CID170940785
Molecular FormulaC26H34FNO5S
Molecular Weight491.63 g/mol
Exact Mass491.21
IUPAC Namemethyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(C(=O)OC)cc2S(=O)(=O)C1
InChIInChI=1S/C26H34FNO5S/c1-5-7-13-26(14-8-6-2)17-28(20-11-9-19(27)10-12-20)22-16-23(32-3)21(25(29)33-4)15-24(22)34(30,31)18-26/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3
InChIKeySYPYDGRYKNKMBD-UHFFFAOYSA-N
XLogP5.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate with MolForge

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Related Compounds

methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid
CID 131972460
ethyl (Z)-3-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146272052
(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid
CID 58821155
3-[[(3S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 155025282
(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618676
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618708
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268912
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate?
The IUPAC name of methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate (CID 170940785) is methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate.
What is the SMILES notation for methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate?
The canonical SMILES for methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate is CCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(C(=O)OC)cc2S(=O)(=O)C1.
What is the InChIKey of methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate?
The InChIKey is SYPYDGRYKNKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5S/c1-5-7-13-26(14-8-6-2)17-28(20-11-9-19(27)10-12-20)22-16-23(32-3)21(25(29)33-4)15-24(22)34(30,31)18-26/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3.
What are the key properties of methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate?
methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate is sourced from PubChem (CID 170940785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).