(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide

C23H18N2O2S2 — CID 53095133

IUPAC(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C23H18N2O2S2/c26-22(12-10-17-4-3-13-28-17)24-15-7-11-19-21(14-15)29-20-6-2-1-5-18(20)23(27)25(19)16-8-9-16/h1-7,10-14,16H,8-9H2,(H,24,26)/b12-10+
InChIKeyUECXCOFJTRMKBE-ZRDIBKRKSA-N
MW418.54 g/mol
LogP5.67
Rot. Bonds4

About (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 53095133) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID53095133
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C23H18N2O2S2/c26-22(12-10-17-4-3-13-28-17)24-15-7-11-19-21(14-15)29-20-6-2-1-5-18(20)23(27)25(19)16-8-9-16/h1-7,10-14,16H,8-9H2,(H,24,26)/b12-10+
InChIKeyUECXCOFJTRMKBE-ZRDIBKRKSA-N
XLogP5.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 53095133) is (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1.
What is the InChIKey of (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UECXCOFJTRMKBE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c26-22(12-10-17-4-3-13-28-17)24-15-7-11-19-21(14-15)29-20-6-2-1-5-18(20)23(27)25(19)16-8-9-16/h1-7,10-14,16H,8-9H2,(H,24,26)/b12-10+.
What are the key properties of (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 53095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).