N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

C13H9ClN2O3S — CID 9148154

IUPACN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C13H9ClN2O3S/c14-9-4-8(5-10-12(9)19-7-18-10)6-15-16-13(17)11-2-1-3-20-11/h1-6H,7H2,(H,16,17)/b15-6-
InChIKeyXEMVRZQKJBEQNT-UUASQNMZSA-N
MW308.75 g/mol
LogP2.89
Rot. Bonds3

About N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 9148154) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID9148154
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C13H9ClN2O3S/c14-9-4-8(5-10-12(9)19-7-18-10)6-15-16-13(17)11-2-1-3-20-11/h1-6H,7H2,(H,16,17)/b15-6-
InChIKeyXEMVRZQKJBEQNT-UUASQNMZSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.89
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

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143
N-[[4-(dimethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 773960
N-[(3,5-dimethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643472
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 9145688
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6906036
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 5402047
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43030249
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9142358
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 6869209

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide (CID 9148154) is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is O=C(N/N=C\c1cc(Cl)c2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is XEMVRZQKJBEQNT-UUASQNMZSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-9-4-8(5-10-12(9)19-7-18-10)6-15-16-13(17)11-2-1-3-20-11/h1-6H,7H2,(H,16,17)/b15-6-.
What are the key properties of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide?
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 308.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 9148154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).