3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one

C23H28FNO2S — CID 154674045

IUPAC3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H28FNO2S/c1-5-7-12-23(6-2)15-28-21-14-20(27-4)16(3)13-19(21)25(22(23)26)18-10-8-17(24)9-11-18/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyCCJLBJJEDKIKEU-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.50
Rot. Bonds6

About 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one

3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one (PubChem CID 154674045) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one
PubChem CID154674045
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H28FNO2S/c1-5-7-12-23(6-2)15-28-21-14-20(27-4)16(3)13-19(21)25(22(23)26)18-10-8-17(24)9-11-18/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyCCJLBJJEDKIKEU-UHFFFAOYSA-N
XLogP6.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one (CID 154674045) is 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one is CCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one?
The InChIKey is CCJLBJJEDKIKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c1-5-7-12-23(6-2)15-28-21-14-20(27-4)16(3)13-19(21)25(22(23)26)18-10-8-17(24)9-11-18/h8-11,13-14H,5-7,12,15H2,1-4H3.
What are the key properties of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one?
3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one has a molecular weight of 401.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 154674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).