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Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate

C20H24N2O4S — CID 53025954

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3
InChIKeyOGHQRMRKMOAXAT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.29
Rot. Bonds5

About Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate

Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate (PubChem CID 53025954) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameEthyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
PubChem CID53025954
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3
InChIKeyOGHQRMRKMOAXAT-UHFFFAOYSA-N
XLogP3.29
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate (CID 53025954) is ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1C.
What is the InChIKey of Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OGHQRMRKMOAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-26-20(23)18-14(2)19(15(3)21-18)27(24,25)22-12-10-17(11-13-22)16-8-6-5-7-9-16/h5-10,21H,4,11-13H2,1-3H3.
What are the key properties of Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate?
Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53025954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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