1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide

C22H24N4O3S — CID 24517373

IUPAC1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide
SMILESCCn1c(=O)c(C)nc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)ccc21
InChIInChI=1S/C22H24N4O3S/c1-3-26-17-10-9-15(11-16(17)23-13(2)22(26)29)20(27)24-25-21(28)19-12-14-7-5-4-6-8-18(14)30-19/h9-12H,3-8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJIYBHWSIFCFBHX-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.13
Rot. Bonds3

About 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide

1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide (PubChem CID 24517373) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide.

Molecular Properties

Compound Name1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide
PubChem CID24517373
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide
SMILESCCn1c(=O)c(C)nc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)ccc21
InChIInChI=1S/C22H24N4O3S/c1-3-26-17-10-9-15(11-16(17)23-13(2)22(26)29)20(27)24-25-21(28)19-12-14-7-5-4-6-8-18(14)30-19/h9-12H,3-8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJIYBHWSIFCFBHX-UHFFFAOYSA-N
XLogP3.13
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
1-ethyl-3-methyl-N-[(4-methylphenyl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 9455424
1-ethyl-3-methyl-2-oxo-N'-[2-(4-phenylmethoxyphenoxy)acetyl]quinoxaline-6-carbohydrazide
CID 24538873
1-ethyl-3-methyl-2-oxo-N-pentan-2-ylquinoxaline-6-carboxamide
CID 46684618
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 30094301
N-(3-acetylphenyl)-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 7992599
N-benzhydryl-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 7580923
1-ethyl-3-methyl-N-(5-methylhexan-2-yl)-2-oxoquinoxaline-6-carboxamide
CID 24659166
N-[(1S)-1-(1-adamantyl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 7581021
1-ethyl-3-methyl-2-oxo-N-(1,3,5-trimethylpyrazol-4-yl)quinoxaline-6-carboxamide
CID 24655019
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide?
The IUPAC name of 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide (CID 24517373) is 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide.
What is the SMILES notation for 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide?
The canonical SMILES for 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide is CCn1c(=O)c(C)nc2cc(C(=O)NNC(=O)c3cc4c(s3)CCCCC4)ccc21.
What is the InChIKey of 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide?
The InChIKey is JIYBHWSIFCFBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-26-17-10-9-15(11-16(17)23-13(2)22(26)29)20(27)24-25-21(28)19-12-14-7-5-4-6-8-18(14)30-19/h9-12H,3-8H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide?
1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide has a molecular weight of 424.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2-oxo-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)quinoxaline-6-carbohydrazide is sourced from PubChem (CID 24517373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).