tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H24N2O4S — CID 2814379

IUPACtert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)26-19(24)22-10-9-14-15(11-22)27-18(21)16(14)17(23)12-5-7-13(25-4)8-6-12/h5-8H,9-11,21H2,1-4H3
InChIKeyDHTYRMAKXIHDSA-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 2814379) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID2814379
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nametert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)26-19(24)22-10-9-14-15(11-22)27-18(21)16(14)17(23)12-5-7-13(25-4)8-6-12/h5-8H,9-11,21H2,1-4H3
InChIKeyDHTYRMAKXIHDSA-UHFFFAOYSA-N
XLogP3.86
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 2814379) is tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is DHTYRMAKXIHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-20(2,3)26-19(24)22-10-9-14-15(11-22)27-18(21)16(14)17(23)12-5-7-13(25-4)8-6-12/h5-8H,9-11,21H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 2814379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).