N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide

C18H19ClN2O3S — CID 9294090

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1C
InChIInChI=1S/C18H19ClN2O3S/c1-3-15-11(2)7-16(25-15)18(22)21-20-10-12-8-13(19)17-14(9-12)23-5-4-6-24-17/h7-10H,3-6H2,1-2H3,(H,21,22)/b20-10-
InChIKeyZTYPNEANUTUFJQ-JMIUGGIZSA-N
MW378.88 g/mol
LogP4.20
Rot. Bonds4

About N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide (PubChem CID 9294090) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
PubChem CID9294090
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1C
InChIInChI=1S/C18H19ClN2O3S/c1-3-15-11(2)7-16(25-15)18(22)21-20-10-12-8-13(19)17-14(9-12)23-5-4-6-24-17/h7-10H,3-6H2,1-2H3,(H,21,22)/b20-10-
InChIKeyZTYPNEANUTUFJQ-JMIUGGIZSA-N
XLogP4.20
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9428863
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
7-chloro-N'-(5-ethyl-4-methylthiophene-2-carbonyl)-1,3-benzodioxole-5-carbohydrazide
CID 9428860
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
5-ethyl-4-methyl-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiophene-2-carboxamide
CID 9396442
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785036

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide (CID 9294090) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide is CCc1sc(C(=O)N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1C.
What is the InChIKey of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide?
The InChIKey is ZTYPNEANUTUFJQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-3-15-11(2)7-16(25-15)18(22)21-20-10-12-8-13(19)17-14(9-12)23-5-4-6-24-17/h7-10H,3-6H2,1-2H3,(H,21,22)/b20-10-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 9294090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).