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

C19H19N3O5S — CID 4601214

IUPAC6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C19H19N3O5S/c1-10(23)22-7-6-11-15(8-22)28-19(16(11)17(20)24)21-18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-5,14H,6-9H2,1H3,(H2,20,24)(H,21,25)
InChIKeyQSGAKSVXAIOFGI-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.53
Rot. Bonds3

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

6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4601214) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID4601214
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C19H19N3O5S/c1-10(23)22-7-6-11-15(8-22)28-19(16(11)17(20)24)21-18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-5,14H,6-9H2,1H3,(H2,20,24)(H,21,25)
InChIKeyQSGAKSVXAIOFGI-UHFFFAOYSA-N
XLogP1.53
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4601214) is 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.
What is the InChIKey of 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is QSGAKSVXAIOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10(23)22-7-6-11-15(8-22)28-19(16(11)17(20)24)21-18(25)14-9-26-12-4-2-3-5-13(12)27-14/h2-5,14H,6-9H2,1H3,(H2,20,24)(H,21,25).
What are the key properties of 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).