(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C23H19FN2O3S — CID 57383430

IUPAC(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C23H19FN2O3S/c1-2-26-19-13-16(22(27)25-14-15-7-10-17(24)11-8-15)9-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-13H,2,14H2,1H3,(H,25,27)/t30-/m0/s1
InChIKeyVPRRPJPYZLZPNF-PMERELPUSA-N
MW422.48 g/mol
LogP3.90
Rot. Bonds4

About (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383430) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383430
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C23H19FN2O3S/c1-2-26-19-13-16(22(27)25-14-15-7-10-17(24)11-8-15)9-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-13H,2,14H2,1H3,(H,25,27)/t30-/m0/s1
InChIKeyVPRRPJPYZLZPNF-PMERELPUSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383430) is (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VPRRPJPYZLZPNF-PMERELPUSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-2-26-19-13-16(22(27)25-14-15-7-10-17(24)11-8-15)9-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-13H,2,14H2,1H3,(H,25,27)/t30-/m0/s1.
What are the key properties of (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).