N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C17H26BrNOS — CID 80670550

IUPACN-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H26BrNOS/c1-3-14(4-2)19(11-10-18)17(20)16-12-13-8-6-5-7-9-15(13)21-16/h12,14H,3-11H2,1-2H3
InChIKeyRJETVWLRRLFAGZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP5.04
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 80670550) has the molecular formula C17H26BrNOS and a molecular weight of 372.37 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID80670550
Molecular FormulaC17H26BrNOS
Molecular Weight372.37 g/mol
Exact Mass371.09
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H26BrNOS/c1-3-14(4-2)19(11-10-18)17(20)16-12-13-8-6-5-7-9-15(13)21-16/h12,14H,3-11H2,1-2H3
InChIKeyRJETVWLRRLFAGZ-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216
N-(2-bromoethyl)-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 80671144
N-(2-bromoethyl)-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 80677653
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106118052
N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 113276425
N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
N-(2-cyanoethyl)-N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54996784
4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 80670550) is N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCC(CC)N(CCBr)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is RJETVWLRRLFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNOS/c1-3-14(4-2)19(11-10-18)17(20)16-12-13-8-6-5-7-9-15(13)21-16/h12,14H,3-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 372.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 80670550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).