N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide

C16H15ClN2O3S — CID 4290907

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)cs1
InChIInChI=1S/C16H15ClN2O3S/c1-9(2)15-4-11(7-23-15)16(20)19-18-6-10-3-13-14(5-12(10)17)22-8-21-13/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyNZVDEAQISIWTDZ-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.02
Rot. Bonds4

About N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 4290907) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID4290907
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)cs1
InChIInChI=1S/C16H15ClN2O3S/c1-9(2)15-4-11(7-23-15)16(20)19-18-6-10-3-13-14(5-12(10)17)22-8-21-13/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyNZVDEAQISIWTDZ-UHFFFAOYSA-N
XLogP4.02
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.02
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

3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-(1H-indol-3-ylmethylideneamino)-5-propan-2-ylthiophene-3-carboxamide
CID 4190565
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
CID 833743
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 831213
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide (CID 4290907) is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide is CC(C)c1cc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)cs1.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is NZVDEAQISIWTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-9(2)15-4-11(7-23-15)16(20)19-18-6-10-3-13-14(5-12(10)17)22-8-21-13/h3-7,9H,8H2,1-2H3,(H,19,20).
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 350.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 4290907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).