(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C17H22N4O4S — CID 9155339

IUPAC(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1
InChIInChI=1S/C17H22N4O4S/c1-3-10-4-5-12-11(6-10)7-13(26-12)16(24)19-18-14(22)8-21-15(23)9-20(2)17(21)25/h7,10H,3-6,8-9H2,1-2H3,(H,18,22)(H,19,24)/t10-/m0/s1
InChIKeyTZQCFYISQFDJLW-JTQLQIEISA-N
MW378.45 g/mol
LogP0.92
Rot. Bonds4

About (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9155339) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9155339
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1
InChIInChI=1S/C17H22N4O4S/c1-3-10-4-5-12-11(6-10)7-13(26-12)16(24)19-18-14(22)8-21-15(23)9-20(2)17(21)25/h7,10H,3-6,8-9H2,1-2H3,(H,18,22)(H,19,24)/t10-/m0/s1
InChIKeyTZQCFYISQFDJLW-JTQLQIEISA-N
XLogP0.92
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9152931
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9091020
[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42997988
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9155339) is (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC[C@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1.
What is the InChIKey of (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is TZQCFYISQFDJLW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-10-4-5-12-11(6-10)7-13(26-12)16(24)19-18-14(22)8-21-15(23)9-20(2)17(21)25/h7,10H,3-6,8-9H2,1-2H3,(H,18,22)(H,19,24)/t10-/m0/s1.
What are the key properties of (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 378.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9155339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).