[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C13H10Br2N2O4S — CID 2477918

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br2N2O4S/c1-17-4-2-3-8(17)12(19)16-10(18)6-21-13(20)9-5-7(14)11(15)22-9/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyNYAYZKRHHASUKQ-UHFFFAOYSA-N
MW450.11 g/mol
LogP2.72
Rot. Bonds4

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 2477918) has the molecular formula C13H10Br2N2O4S and a molecular weight of 450.11 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID2477918
Molecular FormulaC13H10Br2N2O4S
Molecular Weight450.11 g/mol
Exact Mass447.87
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br2N2O4S/c1-17-4-2-3-8(17)12(19)16-10(18)6-21-13(20)9-5-7(14)11(15)22-9/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyNYAYZKRHHASUKQ-UHFFFAOYSA-N
XLogP2.72
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 2477918) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is NYAYZKRHHASUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O4S/c1-17-4-2-3-8(17)12(19)16-10(18)6-21-13(20)9-5-7(14)11(15)22-9/h2-5H,6H2,1H3,(H,16,18,19).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 450.11 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).