2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide

C18H17N5O3S2 — CID 11338996

IUPAC2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
SMILESCc1c(C(=O)NN)sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c12
InChIInChI=1S/C18H17N5O3S2/c1-7-11-15(27-12(7)14(25)21-20)22-23(16(11)26)17-9(6-19)8-4-18(2,3)5-10(24)13(8)28-17/h22H,4-5,20H2,1-3H3,(H,21,25)
InChIKeyHURDSJLIVZDAAR-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.38
Rot. Bonds2

About 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide

2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide (PubChem CID 11338996) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
PubChem CID11338996
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
SMILESCc1c(C(=O)NN)sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c12
InChIInChI=1S/C18H17N5O3S2/c1-7-11-15(27-12(7)14(25)21-20)22-23(16(11)26)17-9(6-19)8-4-18(2,3)5-10(24)13(8)28-17/h22H,4-5,20H2,1-3H3,(H,21,25)
InChIKeyHURDSJLIVZDAAR-UHFFFAOYSA-N
XLogP2.38
TPSA133.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide?
The IUPAC name of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide (CID 11338996) is 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide.
What is the SMILES notation for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide?
The canonical SMILES for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide is Cc1c(C(=O)NN)sc2[nH]n(-c3sc4c(c3C#N)CC(C)(C)CC4=O)c(=O)c12.
What is the InChIKey of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide?
The InChIKey is HURDSJLIVZDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-7-11-15(27-12(7)14(25)21-20)22-23(16(11)26)17-9(6-19)8-4-18(2,3)5-10(24)13(8)28-17/h22H,4-5,20H2,1-3H3,(H,21,25).
What are the key properties of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide?
2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide has a molecular weight of 415.50 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide is sourced from PubChem (CID 11338996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).