5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol

C19H19N3O2S — CID 170443776

IUPAC5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1c(-c2ccc3sccc3c2O)nnc2c1O[C@H]1CCCC[C@H]1N2
InChIInChI=1S/C19H19N3O2S/c1-10-16(12-6-7-15-11(17(12)23)8-9-25-15)21-22-19-18(10)24-14-5-3-2-4-13(14)20-19/h6-9,13-14,23H,2-5H2,1H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyFZUCYAACJUVCMQ-KGLIPLIRSA-N
MW353.45 g/mol
LogP4.49
Rot. Bonds1

About 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol

5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol (PubChem CID 170443776) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol
PubChem CID170443776
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1c(-c2ccc3sccc3c2O)nnc2c1O[C@H]1CCCC[C@H]1N2
InChIInChI=1S/C19H19N3O2S/c1-10-16(12-6-7-15-11(17(12)23)8-9-25-15)21-22-19-18(10)24-14-5-3-2-4-13(14)20-19/h6-9,13-14,23H,2-5H2,1H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyFZUCYAACJUVCMQ-KGLIPLIRSA-N
XLogP4.49
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol?
The IUPAC name of 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol (CID 170443776) is 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol.
What is the SMILES notation for 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol?
The canonical SMILES for 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol is Cc1c(-c2ccc3sccc3c2O)nnc2c1O[C@H]1CCCC[C@H]1N2.
What is the InChIKey of 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol?
The InChIKey is FZUCYAACJUVCMQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-10-16(12-6-7-15-11(17(12)23)8-9-25-15)21-22-19-18(10)24-14-5-3-2-4-13(14)20-19/h6-9,13-14,23H,2-5H2,1H3,(H,20,22)/t13-,14+/m1/s1.
What are the key properties of 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol?
5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol has a molecular weight of 353.45 g/mol, XLogP of 4.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol is sourced from PubChem (CID 170443776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).