methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate

C13H14ClNO3S — CID 106688212

IUPACmethyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccoc2Cl)c(C(C)C)c1N
InChIInChI=1S/C13H14ClNO3S/c1-6(2)8-9(15)11(13(16)17-3)19-10(8)7-4-5-18-12(7)14/h4-6H,15H2,1-3H3
InChIKeyINHCMPKKGSNDSH-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.15
Rot. Bonds3

About methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate

methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate (PubChem CID 106688212) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
PubChem CID106688212
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Namemethyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccoc2Cl)c(C(C)C)c1N
InChIInChI=1S/C13H14ClNO3S/c1-6(2)8-9(15)11(13(16)17-3)19-10(8)7-4-5-18-12(7)14/h4-6H,15H2,1-3H3
InChIKeyINHCMPKKGSNDSH-UHFFFAOYSA-N
XLogP4.15
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.15
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-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate (CID 106688212) is methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccoc2Cl)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate?
The InChIKey is INHCMPKKGSNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-6(2)8-9(15)11(13(16)17-3)19-10(8)7-4-5-18-12(7)14/h4-6H,15H2,1-3H3.
What are the key properties of methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate?
methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate has a molecular weight of 299.78 g/mol, XLogP of 4.15, 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-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 106688212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).