methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate

C12H12BrNO3S — CID 61312977

IUPACmethyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2ccc(Br)o2)sc(C(=O)OC)c1N
InChIInChI=1S/C12H12BrNO3S/c1-3-6-9(14)11(12(15)16-2)18-10(6)7-4-5-8(13)17-7/h4-5H,3,14H2,1-2H3
InChIKeyNFUIEGXOEOFVNY-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.70
Rot. Bonds3

About methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate

methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate (PubChem CID 61312977) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
PubChem CID61312977
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Namemethyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2ccc(Br)o2)sc(C(=O)OC)c1N
InChIInChI=1S/C12H12BrNO3S/c1-3-6-9(14)11(12(15)16-2)18-10(6)7-4-5-8(13)17-7/h4-5H,3,14H2,1-2H3
InChIKeyNFUIEGXOEOFVNY-UHFFFAOYSA-N
XLogP3.70
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 61313379
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate
CID 107963216
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 81295830
methyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 61313579
methyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 65239076
tert-butyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 116687175
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 103402762
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271253

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate (CID 61312977) is methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate is CCc1c(-c2ccc(Br)o2)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The InChIKey is NFUIEGXOEOFVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-3-6-9(14)11(12(15)16-2)18-10(6)7-4-5-8(13)17-7/h4-5H,3,14H2,1-2H3.
What are the key properties of methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate?
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 61312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).