benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C20H19NO4S — CID 71009752

IUPACbenzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-23-16-9-8-14(10-17(16)24-2)15-12-26-19(21)18(15)20(22)25-11-13-6-4-3-5-7-13/h3-10,12H,11,21H2,1-2H3
InChIKeyDXFCCKZJJXVRFH-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.37
Rot. Bonds6

About benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 71009752) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID71009752
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namebenzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C20H19NO4S/c1-23-16-9-8-14(10-17(16)24-2)15-12-26-19(21)18(15)20(22)25-11-13-6-4-3-5-7-13/h3-10,12H,11,21H2,1-2H3
InChIKeyDXFCCKZJJXVRFH-UHFFFAOYSA-N
XLogP4.37
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 71009752) is benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is DXFCCKZJJXVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-23-16-9-8-14(10-17(16)24-2)15-12-26-19(21)18(15)20(22)25-11-13-6-4-3-5-7-13/h3-10,12H,11,21H2,1-2H3.
What are the key properties of benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 71009752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).