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

C17H26BrNOS — CID 106118052

IUPACN-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H26BrNOS/c1-2-6-13(9-10-18)12-19-17(20)16-11-14-7-4-3-5-8-15(14)21-16/h11,13H,2-10,12H2,1H3,(H,19,20)
InChIKeySBWQVDQIJPTSFZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.95
Rot. Bonds7

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

N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 106118052) has the molecular formula C17H26BrNOS and a molecular weight of 372.37 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID106118052
Molecular FormulaC17H26BrNOS
Molecular Weight372.37 g/mol
Exact Mass371.09
IUPAC NameN-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCCC(CCBr)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H26BrNOS/c1-2-6-13(9-10-18)12-19-17(20)16-11-14-7-4-3-5-8-15(14)21-16/h11,13H,2-10,12H2,1H3,(H,19,20)
InChIKeySBWQVDQIJPTSFZ-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.95
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-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 113276425
N-[2-(2-hydroxyethyl)pentyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 103773039
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 106118052) is N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCCC(CCBr)CNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is SBWQVDQIJPTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNOS/c1-2-6-13(9-10-18)12-19-17(20)16-11-14-7-4-3-5-8-15(14)21-16/h11,13H,2-10,12H2,1H3,(H,19,20).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 372.37 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 106118052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).