3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C21H26FNO3S — CID 146268813

IUPAC3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C21H26FNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3
InChIKeyNXKVJWUBGUPYGH-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.04
Rot. Bonds5

About 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 146268813) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID146268813
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C21H26FNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3
InChIKeyNXKVJWUBGUPYGH-UHFFFAOYSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol with MolForge

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Related Compounds

3,3-Diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 44531023
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 10479011
2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol
CID 21036344
2-Fluoro-5-{[(4-methanesulfonyl-phenyl)-(3-methanesulfonyl-propyl)-amino]-methyl}-phenol
CID 22036173
3-Fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol
CID 58834720
3,3-Dibutyl-2,3,4,5-tetrahydro-7-fluoro-5-(4'-methoxyphenyl)-1,5-benzothiazepine 1,1-dioxide
CID 59925766
7-Fluoro-5-(4-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1lambda6,5-benzothiazepine 1,1-dioxide
CID 60083557
(3,3-Dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 130362373
(3,3-Dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1lambda4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 130362375
3,3-Dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268783
3-Butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268858
3,3-Dibutyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268859

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 146268813) is 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCCC1(CC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is NXKVJWUBGUPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 391.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 146268813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).