2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid

C21H21NO2S — CID 135008202

IUPAC2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1cc(CSCc2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C21H21NO2S/c23-21(24)12-19-11-20(16-25-15-18-9-5-2-6-10-18)22(14-19)13-17-7-3-1-4-8-17/h1-11,14H,12-13,15-16H2,(H,23,24)
InChIKeyDVBRBYXCBHWMSF-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.60
Rot. Bonds8

About 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid

2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid (PubChem CID 135008202) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid
PubChem CID135008202
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1cc(CSCc2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C21H21NO2S/c23-21(24)12-19-11-20(16-25-15-18-9-5-2-6-10-18)22(14-19)13-17-7-3-1-4-8-17/h1-11,14H,12-13,15-16H2,(H,23,24)
InChIKeyDVBRBYXCBHWMSF-UHFFFAOYSA-N
XLogP4.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
2-phenylacetic acid;propanedioic acid
CID 159349511
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
chloro hypochlorite;2-phenylacetic acid
CID 174297587
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid (CID 135008202) is 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid is O=C(O)Cc1cc(CSCc2ccccc2)n(Cc2ccccc2)c1.
What is the InChIKey of 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid?
The InChIKey is DVBRBYXCBHWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c23-21(24)12-19-11-20(16-25-15-18-9-5-2-6-10-18)22(14-19)13-17-7-3-1-4-8-17/h1-11,14H,12-13,15-16H2,(H,23,24).
What are the key properties of 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid?
2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid has a molecular weight of 351.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 135008202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).