(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C21H21NO5S — CID 71009783

IUPAC(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIInChI=1S/C21H21NO5S/c1-24-15-6-4-5-13(9-15)11-27-21(23)19-16(12-28-20(19)22)14-7-8-17(25-2)18(10-14)26-3/h4-10,12H,11,22H2,1-3H3
InChIKeyKUYKGKWALOSLME-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.38
Rot. Bonds7

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

(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 71009783) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID71009783
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIInChI=1S/C21H21NO5S/c1-24-15-6-4-5-13(9-15)11-27-21(23)19-16(12-28-20(19)22)14-7-8-17(25-2)18(10-14)26-3/h4-10,12H,11,22H2,1-3H3
InChIKeyKUYKGKWALOSLME-UHFFFAOYSA-N
XLogP4.38
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 71009783) is (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is KUYKGKWALOSLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-24-15-6-4-5-13(9-15)11-27-21(23)19-16(12-28-20(19)22)14-7-8-17(25-2)18(10-14)26-3/h4-10,12H,11,22H2,1-3H3.
What are the key properties of (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
(3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 71009783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).