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

C12H11BrN2O3S — CID 43408988

IUPACmethyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H11BrN2O3S/c1-15-6-7(13)5-9(15)11(16)14-8-3-4-19-10(8)12(17)18-2/h3-6H,1-2H3,(H,14,16)
InChIKeyMSQNLJPTZWILEG-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.89
Rot. Bonds3

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

methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 43408988) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID43408988
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Namemethyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H11BrN2O3S/c1-15-6-7(13)5-9(15)11(16)14-8-3-4-19-10(8)12(17)18-2/h3-6H,1-2H3,(H,14,16)
InChIKeyMSQNLJPTZWILEG-UHFFFAOYSA-N
XLogP2.89
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
CID 35938631
4-bromo-N-(4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43410991
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43352735
4-bromo-N-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 17410270
4-bromo-N-(5-chloro-2-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43411016
methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
CID 60728863
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
4-bromo-N-(4-bromo-2-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 81003777
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
4-bromo-N-(6-bromo-2-methyl-3-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 113349883
4-bromo-1-methyl-N-naphthalen-1-ylpyrrole-2-carboxamide
CID 43410998

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate (CID 43408988) is methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc(Br)cn1C.
What is the InChIKey of methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is MSQNLJPTZWILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-15-6-7(13)5-9(15)11(16)14-8-3-4-19-10(8)12(17)18-2/h3-6H,1-2H3,(H,14,16).
What are the key properties of methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 43408988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).