2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H23N3O5S — CID 143151767

IUPAC2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCC(O)CO)C2
InChIInChI=1S/C20H23N3O5S/c1-21-9-16-15-7-8-23(20(27)28-12-14(25)11-24)10-17(15)29-19(16)22-18(26)13-5-3-2-4-6-13/h2-6,9,14,24-25H,7-8,10-12H2,1H3,(H,22,26)/b21-9+
InChIKeyFJFWRLVOYDVXBG-ZVBGSRNCSA-N
MW417.49 g/mol
LogP1.90
Rot. Bonds6

About 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 143151767) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID143151767
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC/N=C/c1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCC(O)CO)C2
InChIInChI=1S/C20H23N3O5S/c1-21-9-16-15-7-8-23(20(27)28-12-14(25)11-24)10-17(15)29-19(16)22-18(26)13-5-3-2-4-6-13/h2-6,9,14,24-25H,7-8,10-12H2,1H3,(H,22,26)/b21-9+
InChIKeyFJFWRLVOYDVXBG-ZVBGSRNCSA-N
XLogP1.90
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-hydroxyacetyl)-3-methanimidoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 143151808
2-(2-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 163448597
pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-3-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 163785942
2,3-dihydroxypropyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 142686755
pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 163900275
2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59345904
diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3437323
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
3-(furan-2-yl)-N-[6-[2-(2-methoxyethoxy)acetyl]-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 163627149
2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 163597845
diethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 121041623
diethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3656834

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 143151767) is 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C/N=C/c1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCC(O)CO)C2.
What is the InChIKey of 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is FJFWRLVOYDVXBG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-21-9-16-15-7-8-23(20(27)28-12-14(25)11-24)10-17(15)29-19(16)22-18(26)13-5-3-2-4-6-13/h2-6,9,14,24-25H,7-8,10-12H2,1H3,(H,22,26)/b21-9+.
What are the key properties of 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-benzamido-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 143151767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).