(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone

C12H16BrNOS — CID 106976885

IUPAC(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone
SMILESCCCC1(C(=O)c2cscc2Br)CCCN1
InChIInChI=1S/C12H16BrNOS/c1-2-4-12(5-3-6-14-12)11(15)9-7-16-8-10(9)13/h7-8,14H,2-6H2,1H3
InChIKeyZKJMKISOGUPANK-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.62
Rot. Bonds4

About (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone

(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone (PubChem CID 106976885) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone
PubChem CID106976885
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone
SMILESCCCC1(C(=O)c2cscc2Br)CCCN1
InChIInChI=1S/C12H16BrNOS/c1-2-4-12(5-3-6-14-12)11(15)9-7-16-8-10(9)13/h7-8,14H,2-6H2,1H3
InChIKeyZKJMKISOGUPANK-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone (CID 106976885) is (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone is CCCC1(C(=O)c2cscc2Br)CCCN1.
What is the InChIKey of (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone?
The InChIKey is ZKJMKISOGUPANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-2-4-12(5-3-6-14-12)11(15)9-7-16-8-10(9)13/h7-8,14H,2-6H2,1H3.
What are the key properties of (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone?
(4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone has a molecular weight of 302.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(2-propylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 106976885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).