(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C13H15N3O3S — CID 87837050

IUPAC(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c1CC/C(=N\O)C2
InChIInChI=1S/C13H15N3O3S/c14-11(17)10-8-4-3-7(16-19)5-9(8)20-13(10)15-12(18)6-1-2-6/h6,19H,1-5H2,(H2,14,17)(H,15,18)/b16-7+
InChIKeyLLWCTHZUTGPOBY-FRKPEAEDSA-N
MW293.35 g/mol
LogP1.51
Rot. Bonds3

About (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 87837050) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID87837050
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c1CC/C(=N\O)C2
InChIInChI=1S/C13H15N3O3S/c14-11(17)10-8-4-3-7(16-19)5-9(8)20-13(10)15-12(18)6-1-2-6/h6,19H,1-5H2,(H2,14,17)(H,15,18)/b16-7+
InChIKeyLLWCTHZUTGPOBY-FRKPEAEDSA-N
XLogP1.51
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 169409064
2-(cyclopropanecarbonylamino)-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59014280
2-(cyclopropanecarbonylamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 59014261
6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
CID 59014248
2-[(2-methylcyclopropanecarbonyl)amino]-6-oxo-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 69447634
2-(cyclohexanecarbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313261
carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 91273292
2-(oxolane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69447723
(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6974784
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883

Frequently Asked Questions

What is the IUPAC name of (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 87837050) is (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C2CC2)sc2c1CC/C(=N\O)C2.
What is the InChIKey of (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is LLWCTHZUTGPOBY-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-11(17)10-8-4-3-7(16-19)5-9(8)20-13(10)15-12(18)6-1-2-6/h6,19H,1-5H2,(H2,14,17)(H,15,18)/b16-7+.
What are the key properties of (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 87837050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).