2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid

C21H26N2O3S — CID 119210120

IUPAC2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C(=O)N2CCSCC2CC(=O)O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-14-11-19(16(3)23(14)15(2)17-7-5-4-6-8-17)21(26)22-9-10-27-13-18(22)12-20(24)25/h4-8,11,15,18H,9-10,12-13H2,1-3H3,(H,24,25)
InChIKeyRYBRBYUXTFANTJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210120) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210120
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C(=O)N2CCSCC2CC(=O)O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-14-11-19(16(3)23(14)15(2)17-7-5-4-6-8-17)21(26)22-9-10-27-13-18(22)12-20(24)25/h4-8,11,15,18H,9-10,12-13H2,1-3H3,(H,24,25)
InChIKeyRYBRBYUXTFANTJ-UHFFFAOYSA-N
XLogP3.75
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 119210120) is 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1cc(C(=O)N2CCSCC2CC(=O)O)c(C)n1C(C)c1ccccc1.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RYBRBYUXTFANTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-11-19(16(3)23(14)15(2)17-7-5-4-6-8-17)21(26)22-9-10-27-13-18(22)12-20(24)25/h4-8,11,15,18H,9-10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 386.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).