ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate

C13H17N3O3S — CID 559273

IUPACethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCC1
InChIInChI=1S/C13H17N3O3S/c1-3-19-13(18)11-10(16-8-5-4-6-15-8)9(12(14)17)7(2)20-11/h3-6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyDTQGHWFWXLHXFO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.94
Rot. Bonds4

About ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate

ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate (PubChem CID 559273) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate
PubChem CID559273
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCC1
InChIInChI=1S/C13H17N3O3S/c1-3-19-13(18)11-10(16-8-5-4-6-15-8)9(12(14)17)7(2)20-11/h3-6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyDTQGHWFWXLHXFO-UHFFFAOYSA-N
XLogP1.94
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate (CID 559273) is ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate is CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCC1.
What is the InChIKey of ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate?
The InChIKey is DTQGHWFWXLHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-19-13(18)11-10(16-8-5-4-6-15-8)9(12(14)17)7(2)20-11/h3-6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate?
ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-3-(3,4-dihydro-2H-pyrrol-5-ylamino)-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 559273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).