(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide

C21H26N2O3S — CID 51113195

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NCC3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-4-7-20(8-5-15)23-16(2)12-19(17(23)3)6-9-21(24)22-13-18-10-11-27(25,26)14-18/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,22,24)/b9-6+
InChIKeyPOIRQXBSVHGWGH-RMKNXTFCSA-N
MW386.52 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide (PubChem CID 51113195) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
PubChem CID51113195
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NCC3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-4-7-20(8-5-15)23-16(2)12-19(17(23)3)6-9-21(24)22-13-18-10-11-27(25,26)14-18/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,22,24)/b9-6+
InChIKeyPOIRQXBSVHGWGH-RMKNXTFCSA-N
XLogP2.97
TPSA68.17 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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide (CID 51113195) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C/C(=O)NCC3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
The InChIKey is POIRQXBSVHGWGH-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-4-7-20(8-5-15)23-16(2)12-19(17(23)3)6-9-21(24)22-13-18-10-11-27(25,26)14-18/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,22,24)/b9-6+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide has a molecular weight of 386.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 51113195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).