2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

C19H22ClN3O4S — CID 16806474

IUPAC2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-2-22-8-7-11-15(9-22)27-19(16(11)17(20)23)21-18(24)14-10-25-12-5-3-4-6-13(12)26-14;/h3-6,14H,2,7-10H2,1H3,(H2,20,23)(H,21,24);1H
InChIKeyBBPRGSMMSZTVBU-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.43
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride (PubChem CID 16806474) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
PubChem CID16806474
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-2-22-8-7-11-15(9-22)27-19(16(11)17(20)23)21-18(24)14-10-25-12-5-3-4-6-13(12)26-14;/h3-6,14H,2,7-10H2,1H3,(H2,20,23)(H,21,24);1H
InChIKeyBBPRGSMMSZTVBU-UHFFFAOYSA-N
XLogP2.43
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride (CID 16806474) is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride is CCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.Cl.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
The InChIKey is BBPRGSMMSZTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S.ClH/c1-2-22-8-7-11-15(9-22)27-19(16(11)17(20)23)21-18(24)14-10-25-12-5-3-4-6-13(12)26-14;/h3-6,14H,2,7-10H2,1H3,(H2,20,23)(H,21,24);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride?
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride has a molecular weight of 423.92 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 16806474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).