4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid

C18H17N3O6S — CID 19631224

IUPAC4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid
SMILESC/C(=N\NC(=O)c1cccs1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2
InChIInChI=1S/C18H17N3O6S/c1-10(20-21-18(25)15-3-2-6-28-15)11-7-13-14(27-9-26-13)8-12(11)19-16(22)4-5-17(23)24/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,21,25)(H,23,24)/b20-10+
InChIKeyXBZKCWCQLNRFKG-KEBDBYFISA-N
MW403.42 g/mol
LogP2.43
Rot. Bonds7

About 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid

4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 19631224) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid
PubChem CID19631224
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid
SMILESC/C(=N\NC(=O)c1cccs1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2
InChIInChI=1S/C18H17N3O6S/c1-10(20-21-18(25)15-3-2-6-28-15)11-7-13-14(27-9-26-13)8-12(11)19-16(22)4-5-17(23)24/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,21,25)(H,23,24)/b20-10+
InChIKeyXBZKCWCQLNRFKG-KEBDBYFISA-N
XLogP2.43
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 146349789
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6072763
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 136690194
N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
CID 119340340
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]thiophene-2-carboxamide
CID 6144982
(1R,6R)-6-[[6-[(Z)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28693218
(1R,6S)-6-[[6-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528918
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805
7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 9404951
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid (CID 19631224) is 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid is C/C(=N\NC(=O)c1cccs1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2.
What is the InChIKey of 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is XBZKCWCQLNRFKG-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-10(20-21-18(25)15-3-2-6-28-15)11-7-13-14(27-9-26-13)8-12(11)19-16(22)4-5-17(23)24/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,21,25)(H,23,24)/b20-10+.
What are the key properties of 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid?
4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 403.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19631224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).