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

C24H19N3O3S — CID 57383414

IUPAC(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIInChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)/t31-/m0/s1
InChIKeyVUTNNUCTOQWFCV-HKBQPEDESA-N
MW429.50 g/mol
LogP3.64
Rot. Bonds4

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

(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383414) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383414
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIInChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)/t31-/m0/s1
InChIKeyVUTNNUCTOQWFCV-HKBQPEDESA-N
XLogP3.64
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383414) is (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21.
What is the InChIKey of (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VUTNNUCTOQWFCV-HKBQPEDESA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)/t31-/m0/s1.
What are the key properties of (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).