(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H14N2O3S — CID 6542417

IUPAC(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1cccs1
InChIInChI=1S/C15H14N2O3S/c1-10(14-7-4-8-21-14)16-17-15(18)13-9-19-11-5-2-3-6-12(11)20-13/h2-8,13H,9H2,1H3,(H,17,18)/b16-10-/t13-/m0/s1
InChIKeyVPLHPUAPWNLBBF-ATTDUZETSA-N
MW302.36 g/mol
LogP2.43
Rot. Bonds3

About (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6542417) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID6542417
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1cccs1
InChIInChI=1S/C15H14N2O3S/c1-10(14-7-4-8-21-14)16-17-15(18)13-9-19-11-5-2-3-6-12(11)20-13/h2-8,13H,9H2,1H3,(H,17,18)/b16-10-/t13-/m0/s1
InChIKeyVPLHPUAPWNLBBF-ATTDUZETSA-N
XLogP2.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.43
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

5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7814973
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
N-[(Z)-1-thiophen-2-ylethylideneamino]cyclopropanecarboxamide
CID 6340204
(3S)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135557570
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135794963
(3R)-N-[(Z)-hexan-2-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238074

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6542417) is (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1cccs1.
What is the InChIKey of (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VPLHPUAPWNLBBF-ATTDUZETSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10(14-7-4-8-21-14)16-17-15(18)13-9-19-11-5-2-3-6-12(11)20-13/h2-8,13H,9H2,1H3,(H,17,18)/b16-10-/t13-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6542417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).