2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate

C19H27N3O4S — CID 10222194

IUPAC2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CNCc2nccs2)[nH]c(C(=O)OC(C)(C)C)c1CC
InChIInChI=1S/C19H27N3O4S/c1-6-12-15(17(23)25-7-2)13(10-20-11-14-21-8-9-27-14)22-16(12)18(24)26-19(3,4)5/h8-9,20,22H,6-7,10-11H2,1-5H3
InChIKeyUQPSUTXLBFOAAQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.46
Rot. Bonds8

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate (PubChem CID 10222194) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
PubChem CID10222194
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(CNCc2nccs2)[nH]c(C(=O)OC(C)(C)C)c1CC
InChIInChI=1S/C19H27N3O4S/c1-6-12-15(17(23)25-7-2)13(10-20-11-14-21-8-9-27-14)22-16(12)18(24)26-19(3,4)5/h8-9,20,22H,6-7,10-11H2,1-5H3
InChIKeyUQPSUTXLBFOAAQ-UHFFFAOYSA-N
XLogP3.46
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate (CID 10222194) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(CNCc2nccs2)[nH]c(C(=O)OC(C)(C)C)c1CC.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UQPSUTXLBFOAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-6-12-15(17(23)25-7-2)13(10-20-11-14-21-8-9-27-14)22-16(12)18(24)26-19(3,4)5/h8-9,20,22H,6-7,10-11H2,1-5H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).