methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate

C13H15N3O3S — CID 114914536

IUPACmethyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cc(N)cn1C
InChIInChI=1S/C13H15N3O3S/c1-7-6-20-11(13(18)19-3)10(7)15-12(17)9-4-8(14)5-16(9)2/h4-6H,14H2,1-3H3,(H,15,17)
InChIKeyHJTFXKCNPQDDTF-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.02
Rot. Bonds3

About methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114914536) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114914536
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cc(N)cn1C
InChIInChI=1S/C13H15N3O3S/c1-7-6-20-11(13(18)19-3)10(7)15-12(17)9-4-8(14)5-16(9)2/h4-6H,14H2,1-3H3,(H,15,17)
InChIKeyHJTFXKCNPQDDTF-UHFFFAOYSA-N
XLogP2.02
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate (CID 114914536) is methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1cc(N)cn1C.
What is the InChIKey of methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is HJTFXKCNPQDDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7-6-20-11(13(18)19-3)10(7)15-12(17)9-4-8(14)5-16(9)2/h4-6H,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114914536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).