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

C16H15BrFNOS — CID 107640670

IUPACN-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H15BrFNOS/c17-12-7-6-11(18)9-13(12)19-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9H,1-5H2,(H,19,20)
InChIKeyGXVGBUYJZNBGRY-UHFFFAOYSA-N
MW368.27 g/mol
LogP5.17
Rot. Bonds2

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

N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 107640670) has the molecular formula C16H15BrFNOS and a molecular weight of 368.27 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID107640670
Molecular FormulaC16H15BrFNOS
Molecular Weight368.27 g/mol
Exact Mass367.00
IUPAC NameN-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H15BrFNOS/c17-12-7-6-11(18)9-13(12)19-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9H,1-5H2,(H,19,20)
InChIKeyGXVGBUYJZNBGRY-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.27
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103753358
N-(2-bromo-5-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81261816
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 146089634
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-(6-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 104820566
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 107640670) is N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is GXVGBUYJZNBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNOS/c17-12-7-6-11(18)9-13(12)19-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9H,1-5H2,(H,19,20).
What are the key properties of N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 368.27 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 107640670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).