methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate

C17H20N2O3S — CID 34440664

IUPACmethyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCSc2ccccc2)c1C
InChIInChI=1S/C17H20N2O3S/c1-11-14(17(21)22-3)12(2)19-15(11)16(20)18-9-10-23-13-7-5-4-6-8-13/h4-8,19H,9-10H2,1-3H3,(H,18,20)
InChIKeyWYBNNXZVWYSADS-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.94
Rot. Bonds6

About methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 34440664) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID34440664
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Namemethyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCSc2ccccc2)c1C
InChIInChI=1S/C17H20N2O3S/c1-11-14(17(21)22-3)12(2)19-15(11)16(20)18-9-10-23-13-7-5-4-6-8-13/h4-8,19H,9-10H2,1-3H3,(H,18,20)
InChIKeyWYBNNXZVWYSADS-UHFFFAOYSA-N
XLogP2.94
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 27828660
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 26247512
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 16613722
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 18105528
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719430

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 34440664) is methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCCSc2ccccc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is WYBNNXZVWYSADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-14(17(21)22-3)12(2)19-15(11)16(20)18-9-10-23-13-7-5-4-6-8-13/h4-8,19H,9-10H2,1-3H3,(H,18,20).
What are the key properties of methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).