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

C24H21BrN2O3S — CID 57383397

IUPAC(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIInChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1
InChIKeyPGBIKSUFINVTHD-QLCIJSRNSA-N
MW497.41 g/mol
LogP5.09
Rot. Bonds4

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

(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383397) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383397
Molecular FormulaC24H21BrN2O3S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIInChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1
InChIKeyPGBIKSUFINVTHD-QLCIJSRNSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383397) is (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21.
What is the InChIKey of (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PGBIKSUFINVTHD-QLCIJSRNSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1.
What are the key properties of (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 497.41 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).