(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide

C21H26N2O2S — CID 169197405

IUPAC(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide
SMILESC=C/C=C1/Sc2ccc(C(=O)NCCCOC)cc2N=C(CC)/C1=C/C
InChIInChI=1S/C21H26N2O2S/c1-5-9-19-16(6-2)17(7-3)23-18-14-15(10-11-20(18)26-19)21(24)22-12-8-13-25-4/h5-6,9-11,14H,1,7-8,12-13H2,2-4H3,(H,22,24)/b16-6-,19-9+
InChIKeyFMUNRDNBEHBHBV-MFYAAWBHSA-N
MW370.52 g/mol
LogP5.06
Rot. Bonds7

About (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide

(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide (PubChem CID 169197405) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide
PubChem CID169197405
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide
SMILESC=C/C=C1/Sc2ccc(C(=O)NCCCOC)cc2N=C(CC)/C1=C/C
InChIInChI=1S/C21H26N2O2S/c1-5-9-19-16(6-2)17(7-3)23-18-14-15(10-11-20(18)26-19)21(24)22-12-8-13-25-4/h5-6,9-11,14H,1,7-8,12-13H2,2-4H3,(H,22,24)/b16-6-,19-9+
InChIKeyFMUNRDNBEHBHBV-MFYAAWBHSA-N
XLogP5.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide
CID 143447005
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide (CID 169197405) is (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide is C=C/C=C1/Sc2ccc(C(=O)NCCCOC)cc2N=C(CC)/C1=C/C.
What is the InChIKey of (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide?
The InChIKey is FMUNRDNBEHBHBV-MFYAAWBHSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-9-19-16(6-2)17(7-3)23-18-14-15(10-11-20(18)26-19)21(24)22-12-8-13-25-4/h5-6,9-11,14H,1,7-8,12-13H2,2-4H3,(H,22,24)/b16-6-,19-9+.
What are the key properties of (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide?
(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 169197405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).