2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C19H19N5O2S2 — CID 135440389

IUPAC2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESC/C(=N\N)c1sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c2c1C
InChIInChI=1S/C19H19N5O2S2/c1-8-13-16(27-14(8)9(2)22-21)23-24(17(13)26)18-11(7-20)10-5-19(3,4)6-12(25)15(10)28-18/h23H,5-6,21H2,1-4H3/b22-9+
InChIKeyOUNIJZKFVWHXFI-LSFURLLWSA-N
MW413.53 g/mol
LogP3.46
Rot. Bonds2

About 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 135440389) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID135440389
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESC/C(=N\N)c1sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c2c1C
InChIInChI=1S/C19H19N5O2S2/c1-8-13-16(27-14(8)9(2)22-21)23-24(17(13)26)18-11(7-20)10-5-19(3,4)6-12(25)15(10)28-18/h23H,5-6,21H2,1-4H3/b22-9+
InChIKeyOUNIJZKFVWHXFI-LSFURLLWSA-N
XLogP3.46
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 135440389) is 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is C/C(=N\N)c1sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c2c1C.
What is the InChIKey of 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is OUNIJZKFVWHXFI-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-8-13-16(27-14(8)9(2)22-21)23-24(17(13)26)18-11(7-20)10-5-19(3,4)6-12(25)15(10)28-18/h23H,5-6,21H2,1-4H3/b22-9+.
What are the key properties of 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).