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

C15H22BrNOS — CID 113276054

IUPACN-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(CCCBr)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H22BrNOS/c1-11(6-5-9-16)17-15(18)14-10-12-7-3-2-4-8-13(12)19-14/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyBYVKKZAYMWPMAW-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.31
Rot. Bonds5

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

N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 113276054) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID113276054
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC NameN-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(CCCBr)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H22BrNOS/c1-11(6-5-9-16)17-15(18)14-10-12-7-3-2-4-8-13(12)19-14/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyBYVKKZAYMWPMAW-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(1-chloro-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106354632
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 113276054) is N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(CCCBr)NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is BYVKKZAYMWPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-11(6-5-9-16)17-15(18)14-10-12-7-3-2-4-8-13(12)19-14/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 344.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 113276054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).