1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole

C13H17N3S — CID 99825694

IUPAC1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole
SMILESc1csc(CN2CCC[C@H]2Cn2ccnc2)c1
InChIInChI=1S/C13H17N3S/c1-3-12(9-15-7-5-14-11-15)16(6-1)10-13-4-2-8-17-13/h2,4-5,7-8,11-12H,1,3,6,9-10H2/t12-/m0/s1
InChIKeyWDEWCJZVBFTFHC-LBPRGKRZSA-N
MW247.37 g/mol
LogP2.61
Rot. Bonds4

About 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole

1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole (PubChem CID 99825694) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole
PubChem CID99825694
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole
SMILESc1csc(CN2CCC[C@H]2Cn2ccnc2)c1
InChIInChI=1S/C13H17N3S/c1-3-12(9-15-7-5-14-11-15)16(6-1)10-13-4-2-8-17-13/h2,4-5,7-8,11-12H,1,3,6,9-10H2/t12-/m0/s1
InChIKeyWDEWCJZVBFTFHC-LBPRGKRZSA-N
XLogP2.61
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole (CID 99825694) is 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole is c1csc(CN2CCC[C@H]2Cn2ccnc2)c1.
What is the InChIKey of 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole?
The InChIKey is WDEWCJZVBFTFHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-12(9-15-7-5-14-11-15)16(6-1)10-13-4-2-8-17-13/h2,4-5,7-8,11-12H,1,3,6,9-10H2/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole?
1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole has a molecular weight of 247.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]imidazole is sourced from PubChem (CID 99825694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).