5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C16H14N2O5S — CID 8826225

IUPAC5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H14N2O5S/c1-9(13-6-7-14(24-13)16(20)21)17-18-15(19)12-8-22-10-4-2-3-5-11(10)23-12/h2-7,12H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-/t12-/m1/s1
InChIKeyJXEXHDWSYAPING-AXIYWZQUSA-N
MW346.36 g/mol
LogP2.13
Rot. Bonds4

About 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 8826225) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID8826225
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H14N2O5S/c1-9(13-6-7-14(24-13)16(20)21)17-18-15(19)12-8-22-10-4-2-3-5-11(10)23-12/h2-7,12H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-/t12-/m1/s1
InChIKeyJXEXHDWSYAPING-AXIYWZQUSA-N
XLogP2.13
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
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
5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 1226415
(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
(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40522736
5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826199
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 8826225) is 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is JXEXHDWSYAPING-AXIYWZQUSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-9(13-6-7-14(24-13)16(20)21)17-18-15(19)12-8-22-10-4-2-3-5-11(10)23-12/h2-7,12H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-/t12-/m1/s1.
What are the key properties of 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 8826225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).