5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide

C13H10BrF2NOS — CID 123904654

IUPAC5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide
SMILESCC1=CC(F)C(NC(=O)c2ccc(Br)s2)=C(F)C=C1
InChIInChI=1S/C13H10BrF2NOS/c1-7-2-3-8(15)12(9(16)6-7)17-13(18)10-4-5-11(14)19-10/h2-6,9H,1H3,(H,17,18)
InChIKeyFYMOQMRREYHPIB-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.28
Rot. Bonds2

About 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide

5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide (PubChem CID 123904654) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide
PubChem CID123904654
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide
SMILESCC1=CC(F)C(NC(=O)c2ccc(Br)s2)=C(F)C=C1
InChIInChI=1S/C13H10BrF2NOS/c1-7-2-3-8(15)12(9(16)6-7)17-13(18)10-4-5-11(14)19-10/h2-6,9H,1H3,(H,17,18)
InChIKeyFYMOQMRREYHPIB-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide (CID 123904654) is 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide is CC1=CC(F)C(NC(=O)c2ccc(Br)s2)=C(F)C=C1.
What is the InChIKey of 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide?
The InChIKey is FYMOQMRREYHPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c1-7-2-3-8(15)12(9(16)6-7)17-13(18)10-4-5-11(14)19-10/h2-6,9H,1H3,(H,17,18).
What are the key properties of 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide?
5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide has a molecular weight of 346.20 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,7-difluoro-5-methylcyclohepta-1,3,5-trien-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 123904654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).