N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H20BrNOS — CID 106127943

IUPACN-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCC(Br)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20BrNOS/c16-12-6-5-10(7-12)9-17-15(18)14-8-11-3-1-2-4-13(11)19-14/h8,10,12H,1-7,9H2,(H,17,18)
InChIKeyXKLTWUMGFKFXFA-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.92
Rot. Bonds3

About N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 106127943) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID106127943
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCC(Br)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20BrNOS/c16-12-6-5-10(7-12)9-17-15(18)14-8-11-3-1-2-4-13(11)19-14/h8,10,12H,1-7,9H2,(H,17,18)
InChIKeyXKLTWUMGFKFXFA-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.92
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-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
N-[(3-bromocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106128324
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114171460
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[(3-bromocyclopentyl)methyl]-5-ethylthiophene-2-carboxamide
CID 106128603
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111471296
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 106127943) is N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCC1CCC(Br)C1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XKLTWUMGFKFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c16-12-6-5-10(7-12)9-17-15(18)14-8-11-3-1-2-4-13(11)19-14/h8,10,12H,1-7,9H2,(H,17,18).
What are the key properties of N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 342.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106127943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).