6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide

C26H23Br3N4O6S2 — CID 157060682

IUPAC6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c(O)c(Br)ccc12.NC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2N2O3S.C13H11BrN2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5;14-7-4-3-6-8(11(15)18)13(20-10(6)9(7)17)16-12(19)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20);3-5,17H,1-2H2,(H2,15,18)(H,16,19)
InChIKeyABHIYWMQGXIJBR-UHFFFAOYSA-N
MW791.34 g/mol
LogP5.63
Rot. Bonds6

About 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide

6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 157060682) has the molecular formula C26H23Br3N4O6S2 and a molecular weight of 791.34 g/mol. Its IUPAC name is 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
PubChem CID157060682
Molecular FormulaC26H23Br3N4O6S2
Molecular Weight791.34 g/mol
Exact Mass787.86
IUPAC Name6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c(O)c(Br)ccc12.NC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2N2O3S.C13H11BrN2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5;14-7-4-3-6-8(11(15)18)13(20-10(6)9(7)17)16-12(19)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20);3-5,17H,1-2H2,(H2,15,18)(H,16,19)
InChIKeyABHIYWMQGXIJBR-UHFFFAOYSA-N
XLogP5.63
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.34
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
CID 59014248
7-bromo-2-(cyclopropanecarbonylamino)-6-hydroxy-1-benzothiophene-3-carboxamide
CID 11233555
2-(cyclopropanecarbonylamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 59014261
2-(cyclopropanecarbonylamino)-6-hydroxy-1-benzothiophene-3-carboxamide
CID 59014232
2-(cyclopropanecarbonylamino)-6-methyl-1-benzothiophene-3-carboxamide
CID 11380311
2-(cyclopropanecarbonylamino)-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59014280
(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 87837050
6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10474054
2-(cyclopropanecarbonylamino)-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146278815
6-(2-aminoethoxy)-5,7-dichloro-2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxamide;hydrochloride
CID 69450421
2-(cyclohexanecarbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313261
2-(oxolane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69447723

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide (CID 157060682) is 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C2CC2)sc2c(O)c(Br)ccc12.NC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O.
What is the InChIKey of 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is ABHIYWMQGXIJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O3S.C13H11BrN2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5;14-7-4-3-6-8(11(15)18)13(20-10(6)9(7)17)16-12(19)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20);3-5,17H,1-2H2,(H2,15,18)(H,16,19).
What are the key properties of 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 791.34 g/mol, XLogP of 5.63, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclopropanecarbonylamino)-7-hydroxy-1-benzothiophene-3-carboxamide;6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 157060682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).