1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine

C15H18ClNS — CID 114800517

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
SMILESClCCC1CCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C15H18ClNS/c16-7-5-12-6-8-17(9-12)10-13-11-18-15-4-2-1-3-14(13)15/h1-4,11-12H,5-10H2
InChIKeyPFBMKLICKIMGHF-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.35
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine

1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine (PubChem CID 114800517) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
PubChem CID114800517
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
SMILESClCCC1CCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C15H18ClNS/c16-7-5-12-6-8-17(9-12)10-13-11-18-15-4-2-1-3-14(13)15/h1-4,11-12H,5-10H2
InChIKeyPFBMKLICKIMGHF-UHFFFAOYSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.35
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

(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidin-4-one
CID 114500240
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
1-(1-benzothiophen-3-ylmethyl)-3-propylpiperazine
CID 64832605
1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
CID 112747313
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine (CID 114800517) is 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine is ClCCC1CCN(Cc2csc3ccccc23)C1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine?
The InChIKey is PFBMKLICKIMGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c16-7-5-12-6-8-17(9-12)10-13-11-18-15-4-2-1-3-14(13)15/h1-4,11-12H,5-10H2.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine?
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine has a molecular weight of 279.84 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine is sourced from PubChem (CID 114800517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).