[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone

C12H16BrNOS — CID 80667681

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C12H16BrNOS/c1-2-10-4-6-16-11(10)12(15)14-5-3-9(7-13)8-14/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyKQVFINCYUUDCRW-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.17
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone (PubChem CID 80667681) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
PubChem CID80667681
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C12H16BrNOS/c1-2-10-4-6-16-11(10)12(15)14-5-3-9(7-13)8-14/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyKQVFINCYUUDCRW-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.17
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

(3-ethylthiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263358
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79974966
[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80661017
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-ethylthiophen-2-yl)methanone;hydrochloride
CID 119625339
1-(3-ethylthiophene-2-carbonyl)piperidine-4-carbothioamide
CID 79975013
[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 80667487
1-[[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-2-one
CID 56792637
[3-(chloromethyl)pyrrolidin-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80641541
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099
(3-bromothiophen-2-yl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801052
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
N-(2-aminoethyl)-1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxamide
CID 63252612

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone (CID 80667681) is [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone?
The InChIKey is KQVFINCYUUDCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-2-10-4-6-16-11(10)12(15)14-5-3-9(7-13)8-14/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone has a molecular weight of 302.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 80667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).