methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

C19H22N2O5S — CID 41390300

IUPACmethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C19H22N2O5S/c1-24-15-8-13(19(23)26-3)14(9-16(15)25-2)20-10-18(22)21-6-4-17-12(11-21)5-7-27-17/h5,7-9,20H,4,6,10-11H2,1-3H3
InChIKeyPEQBGVCYNLUCFK-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.55
Rot. Bonds6

About methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (PubChem CID 41390300) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
PubChem CID41390300
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C19H22N2O5S/c1-24-15-8-13(19(23)26-3)14(9-16(15)25-2)20-10-18(22)21-6-4-17-12(11-21)5-7-27-17/h5,7-9,20H,4,6,10-11H2,1-3H3
InChIKeyPEQBGVCYNLUCFK-UHFFFAOYSA-N
XLogP2.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (CID 41390300) is methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NCC(=O)N1CCc2sccc2C1.
What is the InChIKey of methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is PEQBGVCYNLUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-24-15-8-13(19(23)26-3)14(9-16(15)25-2)20-10-18(22)21-6-4-17-12(11-21)5-7-27-17/h5,7-9,20H,4,6,10-11H2,1-3H3.
What are the key properties of methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 390.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 41390300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).