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

C13H12Br2N2O3S — CID 59014248

IUPAC6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2N2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20)
InChIKeyQVMSJWOXVOEKLA-UHFFFAOYSA-N
MW436.13 g/mol
LogP2.81
Rot. Bonds3

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

6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 59014248) has the molecular formula C13H12Br2N2O3S and a molecular weight of 436.13 g/mol. Its IUPAC name is 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
PubChem CID59014248
Molecular FormulaC13H12Br2N2O3S
Molecular Weight436.13 g/mol
Exact Mass433.89
IUPAC Name6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C13H12Br2N2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20)
InChIKeyQVMSJWOXVOEKLA-UHFFFAOYSA-N
XLogP2.81
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.13
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(cyclopropanecarbonylamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 59014261
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
2-(cyclopropanecarbonylamino)-N-methyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146278815
7-bromo-2-(cyclopropanecarbonylamino)-6-hydroxy-1-benzothiophene-3-carboxamide
CID 11233555
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
2-(cyclopropanecarbonylamino)-6-methyl-1-benzothiophene-3-carboxamide
CID 11380311
2-(cyclopropanecarbonylamino)-6-hydroxy-1-benzothiophene-3-carboxamide
CID 59014232
carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 91273292
2-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175836426

Frequently Asked Questions

What is the IUPAC name of 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide (CID 59014248) is 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(Br)(Br)C2=O.
What is the InChIKey of 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is QVMSJWOXVOEKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O3S/c14-13(15)4-3-6-7(10(16)19)12(21-8(6)9(13)18)17-11(20)5-1-2-5/h5H,1-4H2,(H2,16,19)(H,17,20).
What are the key properties of 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide?
6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.13 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibromo-2-(cyclopropanecarbonylamino)-7-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59014248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).