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

C24H22N2O4S — CID 57383403

IUPAC(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)/t31-/m0/s1
InChIKeyUFOYCFLCNQFALX-HKBQPEDESA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds5

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

(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383403) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383403
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)/t31-/m0/s1
InChIKeyUFOYCFLCNQFALX-HKBQPEDESA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383403) is (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21.
What is the InChIKey of (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UFOYCFLCNQFALX-HKBQPEDESA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)/t31-/m0/s1.
What are the key properties of (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).