1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide

C21H22N4O4S — CID 25372891

IUPAC1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)c3cc4c(s3)CC[C@H](C)C4)ccc21
InChIInChI=1S/C21H22N4O4S/c1-3-25-15-6-5-12(9-14(15)22-20(28)21(25)29)18(26)23-24-19(27)17-10-13-8-11(2)4-7-16(13)30-17/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)/t11-/m0/s1
InChIKeyKCFOXBWGSUMDLA-NSHDSACASA-N
MW426.50 g/mol
LogP1.97
Rot. Bonds3

About 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide

1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide (PubChem CID 25372891) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide.

Molecular Properties

Compound Name1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide
PubChem CID25372891
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)c3cc4c(s3)CC[C@H](C)C4)ccc21
InChIInChI=1S/C21H22N4O4S/c1-3-25-15-6-5-12(9-14(15)22-20(28)21(25)29)18(26)23-24-19(27)17-10-13-8-11(2)4-7-16(13)30-17/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)/t11-/m0/s1
InChIKeyKCFOXBWGSUMDLA-NSHDSACASA-N
XLogP1.97
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide with MolForge

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Launch Full Analysis

Related Compounds

N'-(3-chlorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbohydrazide
CID 43009142
1-ethyl-N-[(1R,2S)-2-methylcyclohexyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40842866
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
1-ethyl-N-(2-methylpiperidin-4-yl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120600709
1-ethyl-2,3-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-quinoxaline-6-carboxamide
CID 2649526
5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 71685627
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46587135
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 41367995
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide?
The IUPAC name of 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide (CID 25372891) is 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide.
What is the SMILES notation for 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide?
The canonical SMILES for 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)c3cc4c(s3)CC[C@H](C)C4)ccc21.
What is the InChIKey of 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide?
The InChIKey is KCFOXBWGSUMDLA-NSHDSACASA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-25-15-6-5-12(9-14(15)22-20(28)21(25)29)18(26)23-24-19(27)17-10-13-8-11(2)4-7-16(13)30-17/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)/t11-/m0/s1.
What are the key properties of 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide?
1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide has a molecular weight of 426.50 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-2,3-dioxo-4H-quinoxaline-6-carbohydrazide is sourced from PubChem (CID 25372891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).