(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

C18H23N3O2S — CID 129402239

IUPAC(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1cc(SC)ccc1NC(=O)N1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C18H23N3O2S/c1-20-10-4-6-15(20)16-7-5-11-21(16)18(22)19-14-9-8-13(24-3)12-17(14)23-2/h4,6,8-10,12,16H,5,7,11H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyYYBYFWLUZANWCE-MRXNPFEDSA-N
MW345.47 g/mol
LogP4.12
Rot. Bonds4

About (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 129402239) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
PubChem CID129402239
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1cc(SC)ccc1NC(=O)N1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C18H23N3O2S/c1-20-10-4-6-15(20)16-7-5-11-21(16)18(22)19-14-9-8-13(24-3)12-17(14)23-2/h4,6,8-10,12,16H,5,7,11H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyYYBYFWLUZANWCE-MRXNPFEDSA-N
XLogP4.12
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (CID 129402239) is (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is COc1cc(SC)ccc1NC(=O)N1CCC[C@@H]1c1cccn1C.
What is the InChIKey of (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is YYBYFWLUZANWCE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20-10-4-6-15(20)16-7-5-11-21(16)18(22)19-14-9-8-13(24-3)12-17(14)23-2/h4,6,8-10,12,16H,5,7,11H2,1-3H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
(2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-4-methylsulfanylphenyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 129402239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).