methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate

C27H23N3O2S — CID 18789551

IUPACmethyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2Sc2ccccc2C#N)CC1c1cccc(C#N)c1
InChIInChI=1S/C27H23N3O2S/c1-32-27(31)24-18-30(17-23(24)20-10-6-7-19(13-20)14-28)16-22-9-3-5-12-26(22)33-25-11-4-2-8-21(25)15-29/h2-13,23-24H,16-18H2,1H3
InChIKeyNEOWWUVXXBBDGX-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.97
Rot. Bonds6

About methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate

methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 18789551) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID18789551
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2Sc2ccccc2C#N)CC1c1cccc(C#N)c1
InChIInChI=1S/C27H23N3O2S/c1-32-27(31)24-18-30(17-23(24)20-10-6-7-19(13-20)14-28)16-22-9-3-5-12-26(22)33-25-11-4-2-8-21(25)15-29/h2-13,23-24H,16-18H2,1H3
InChIKeyNEOWWUVXXBBDGX-UHFFFAOYSA-N
XLogP4.97
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate (CID 18789551) is methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2Sc2ccccc2C#N)CC1c1cccc(C#N)c1.
What is the InChIKey of methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is NEOWWUVXXBBDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-32-27(31)24-18-30(17-23(24)20-10-6-7-19(13-20)14-28)16-22-9-3-5-12-26(22)33-25-11-4-2-8-21(25)15-29/h2-13,23-24H,16-18H2,1H3.
What are the key properties of methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate?
methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 18789551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).