N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide

C12H17BrN2OS — CID 55164571

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCc2ccc(Br)s2)CCNC1
InChIInChI=1S/C12H17BrN2OS/c1-2-12(5-6-14-8-12)11(16)15-7-9-3-4-10(13)17-9/h3-4,14H,2,5-8H2,1H3,(H,15,16)
InChIKeyAKMWNDXTWNFBBW-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.52
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide (PubChem CID 55164571) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide
PubChem CID55164571
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCc2ccc(Br)s2)CCNC1
InChIInChI=1S/C12H17BrN2OS/c1-2-12(5-6-14-8-12)11(16)15-7-9-3-4-10(13)17-9/h3-4,14H,2,5-8H2,1H3,(H,15,16)
InChIKeyAKMWNDXTWNFBBW-UHFFFAOYSA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide (CID 55164571) is N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide is CCC1(C(=O)NCc2ccc(Br)s2)CCNC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide?
The InChIKey is AKMWNDXTWNFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-2-12(5-6-14-8-12)11(16)15-7-9-3-4-10(13)17-9/h3-4,14H,2,5-8H2,1H3,(H,15,16).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide has a molecular weight of 317.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 55164571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).