methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C13H12BrNO4S — CID 1272590

IUPACmethyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C
InChIInChI=1S/C13H12BrNO4S/c1-6-7(2)20-12(10(6)13(17)18-3)15-11(16)8-4-5-9(14)19-8/h4-5H,1-3H3,(H,15,16)
InChIKeyDQDWXSMPBSHIDF-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.76
Rot. Bonds3

About methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1272590) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1272590
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C
InChIInChI=1S/C13H12BrNO4S/c1-6-7(2)20-12(10(6)13(17)18-3)15-11(16)8-4-5-9(14)19-8/h4-5H,1-3H3,(H,15,16)
InChIKeyDQDWXSMPBSHIDF-UHFFFAOYSA-N
XLogP3.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)furan-2-carboxamide
CID 902868
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 673534
Cbr-5884
CID 4674993
N-(4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 699928
Methyl 2-(2-furylcarbonylamino)-5-methylthiophene-3-carboxylate
CID 1246438
Methyl 4-cyano-5-(2-furoylamino)-3-methyl-2-thiophenecarboxylate
CID 3150558
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 7520892
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
Methyl 5-[(dimethylamino)carbonyl]-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate
CID 903699
Methyl 2-[(5-bromo-2-furoyl)amino]-5-[(diethylamino)carbonyl]-4-methyl-3-thiophenecarboxylate
CID 1294670
Methyl 3-[(5-bromofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 2167035
2-[[2-furanyl(oxo)methyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
CID 718799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 1272590) is methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C.
What is the InChIKey of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DQDWXSMPBSHIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-6-7(2)20-12(10(6)13(17)18-3)15-11(16)8-4-5-9(14)19-8/h4-5H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1272590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).