ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H22N4O3S — CID 50803780

IUPACethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2nnc(CC)s2)c1C
InChIInChI=1S/C16H22N4O3S/c1-5-13-19-20-16(24-13)18-12(21)8-7-11-9(3)14(17-10(11)4)15(22)23-6-2/h17H,5-8H2,1-4H3,(H,18,20,21)
InChIKeyZEALWCSNFORYOE-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.79
Rot. Bonds7

About ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 50803780) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID50803780
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2nnc(CC)s2)c1C
InChIInChI=1S/C16H22N4O3S/c1-5-13-19-20-16(24-13)18-12(21)8-7-11-9(3)14(17-10(11)4)15(22)23-6-2/h17H,5-8H2,1-4H3,(H,18,20,21)
InChIKeyZEALWCSNFORYOE-UHFFFAOYSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 50803780) is ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2nnc(CC)s2)c1C.
What is the InChIKey of ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZEALWCSNFORYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-5-13-19-20-16(24-13)18-12(21)8-7-11-9(3)14(17-10(11)4)15(22)23-6-2/h17H,5-8H2,1-4H3,(H,18,20,21).
What are the key properties of ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50803780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).