ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate

C17H19NO3S — CID 705154

IUPACethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C
InChIInChI=1S/C17H19NO3S/c1-4-21-17(20)15-11(2)16(18-12(15)3)14(19)10-22-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3
InChIKeyUFNQKKXCYHZGQD-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate (PubChem CID 705154) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate
PubChem CID705154
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C
InChIInChI=1S/C17H19NO3S/c1-4-21-17(20)15-11(2)16(18-12(15)3)14(19)10-22-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3
InChIKeyUFNQKKXCYHZGQD-UHFFFAOYSA-N
XLogP3.78
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate (CID 705154) is ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The InChIKey is UFNQKKXCYHZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-4-21-17(20)15-11(2)16(18-12(15)3)14(19)10-22-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(2-phenylsulfanylacetyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 705154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).