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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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).