N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C13H16BrNOS — CID 47439040

IUPACN-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESC=C(Br)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H16BrNOS/c1-9(14)8-15-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7H,1-6,8H2,(H,15,16)
InChIKeyIXFWFTHPWSRUMU-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.66
Rot. Bonds3

About N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 47439040) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID47439040
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESC=C(Br)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H16BrNOS/c1-9(14)8-15-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7H,1-6,8H2,(H,15,16)
InChIKeyIXFWFTHPWSRUMU-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloroprop-2-enyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 115636897
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111471296
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 47439040) is N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is C=C(Br)CNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is IXFWFTHPWSRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9(14)8-15-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7H,1-6,8H2,(H,15,16).
What are the key properties of N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 47439040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).