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

C16H20N4O4S — CID 9152931

IUPAC(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1
InChIInChI=1S/C16H20N4O4S/c1-9-3-4-11-10(5-9)6-12(25-11)15(23)18-17-13(21)7-20-14(22)8-19(2)16(20)24/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,23)/t9-/m1/s1
InChIKeyGOYJLOISJCCZEO-SECBINFHSA-N
MW364.43 g/mol
LogP0.53
Rot. Bonds3

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

(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9152931) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9152931
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1
InChIInChI=1S/C16H20N4O4S/c1-9-3-4-11-10(5-9)6-12(25-11)15(23)18-17-13(21)7-20-14(22)8-19(2)16(20)24/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,23)/t9-/m1/s1
InChIKeyGOYJLOISJCCZEO-SECBINFHSA-N
XLogP0.53
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.53
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

(5S)-5-ethyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9155339
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 25362820
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008792
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9428996
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9152931) is (5R)-5-methyl-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 (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@@H]1CCc2sc(C(=O)NNC(=O)CN3C(=O)CN(C)C3=O)cc2C1.
What is the InChIKey of (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is GOYJLOISJCCZEO-SECBINFHSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-9-3-4-11-10(5-9)6-12(25-11)15(23)18-17-13(21)7-20-14(22)8-19(2)16(20)24/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,23)/t9-/m1/s1.
What are the key properties of (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 364.43 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9152931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).