methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate

C16H15NO3S — CID 63398664

IUPACmethyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2cc3ccccc3o2)sc(C(=O)OC)c1N
InChIInChI=1S/C16H15NO3S/c1-3-10-13(17)15(16(18)19-2)21-14(10)12-8-9-6-4-5-7-11(9)20-12/h4-8H,3,17H2,1-2H3
InChIKeyDSVNEPHAEGESPT-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.09
Rot. Bonds3

About methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate

methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate (PubChem CID 63398664) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
PubChem CID63398664
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2cc3ccccc3o2)sc(C(=O)OC)c1N
InChIInChI=1S/C16H15NO3S/c1-3-10-13(17)15(16(18)19-2)21-14(10)12-8-9-6-4-5-7-11(9)20-12/h4-8H,3,17H2,1-2H3
InChIKeyDSVNEPHAEGESPT-UHFFFAOYSA-N
XLogP4.09
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.09
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-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
methyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 61313579
methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034869
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
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 2-(1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
CID 80572975
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 81295830
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate (CID 63398664) is methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate is CCc1c(-c2cc3ccccc3o2)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate?
The InChIKey is DSVNEPHAEGESPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-10-13(17)15(16(18)19-2)21-14(10)12-8-9-6-4-5-7-11(9)20-12/h4-8H,3,17H2,1-2H3.
What are the key properties of methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate?
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 4.09, 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-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 63398664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).