N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H20ClNOS — CID 114179378

IUPACN-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCC1CCl)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20ClNOS/c16-9-11-5-3-6-12(11)17-15(18)14-8-10-4-1-2-7-13(10)19-14/h8,11-12H,1-7,9H2,(H,17,18)
InChIKeyGYKMESRDKCUDHU-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.76
Rot. Bonds3

About N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 114179378) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID114179378
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC NameN-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCC1CCl)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20ClNOS/c16-9-11-5-3-6-12(11)17-15(18)14-8-10-4-1-2-7-13(10)19-14/h8,11-12H,1-7,9H2,(H,17,18)
InChIKeyGYKMESRDKCUDHU-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.76
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114179653
N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 104956682
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-(2-cyanocyclopentyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62962706
N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9272819
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78910762
N-(2-methylpiperidin-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114694841
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 94867260
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111471296

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 114179378) is N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NC1CCCC1CCl)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is GYKMESRDKCUDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c16-9-11-5-3-6-12(11)17-15(18)14-8-10-4-1-2-7-13(10)19-14/h8,11-12H,1-7,9H2,(H,17,18).
What are the key properties of N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 297.85 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114179378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).