ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C17H21N3O3S — CID 16587940

IUPACethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nccn1C1CC1
InChIInChI=1S/C17H21N3O3S/c1-4-23-16(22)15-11(3)19-10(2)14(15)13(21)9-24-17-18-7-8-20(17)12-5-6-12/h7-8,12,19H,4-6,9H2,1-3H3
InChIKeyLDJNJPSJVOPIJC-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.31
Rot. Bonds7

About ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16587940) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16587940
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nccn1C1CC1
InChIInChI=1S/C17H21N3O3S/c1-4-23-16(22)15-11(3)19-10(2)14(15)13(21)9-24-17-18-7-8-20(17)12-5-6-12/h7-8,12,19H,4-6,9H2,1-3H3
InChIKeyLDJNJPSJVOPIJC-UHFFFAOYSA-N
XLogP3.31
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 16587940) is ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nccn1C1CC1.
What is the InChIKey of ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LDJNJPSJVOPIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-23-16(22)15-11(3)19-10(2)14(15)13(21)9-24-17-18-7-8-20(17)12-5-6-12/h7-8,12,19H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).