(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate

C24H25NO2S — CID 23335120

IUPAC(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate
SMILESCC1(C)C(Sc2ccccc2)C1C(=O)OCc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C24H25NO2S/c1-24(2)21(22(24)28-19-11-7-4-8-12-19)23(26)27-16-20-18(13-14-25-20)15-17-9-5-3-6-10-17/h3-14,21-22,25H,15-16H2,1-2H3
InChIKeyMCZHQFLZIFFRIG-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.47
Rot. Bonds7

About (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate

(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate (PubChem CID 23335120) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate
PubChem CID23335120
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate
SMILESCC1(C)C(Sc2ccccc2)C1C(=O)OCc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C24H25NO2S/c1-24(2)21(22(24)28-19-11-7-4-8-12-19)23(26)27-16-20-18(13-14-25-20)15-17-9-5-3-6-10-17/h3-14,21-22,25H,15-16H2,1-2H3
InChIKeyMCZHQFLZIFFRIG-UHFFFAOYSA-N
XLogP5.47
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate?
The IUPAC name of (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate (CID 23335120) is (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate?
The canonical SMILES for (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate is CC1(C)C(Sc2ccccc2)C1C(=O)OCc1[nH]ccc1Cc1ccccc1.
What is the InChIKey of (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate?
The InChIKey is MCZHQFLZIFFRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-24(2)21(22(24)28-19-11-7-4-8-12-19)23(26)27-16-20-18(13-14-25-20)15-17-9-5-3-6-10-17/h3-14,21-22,25H,15-16H2,1-2H3.
What are the key properties of (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate?
(3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1H-pyrrol-2-yl)methyl 2,2-dimethyl-3-phenylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 23335120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).