[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea

C16H24N4O3S — CID 9152858

IUPAC[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C16H24N4O3S/c1-8(2)13(18-16(17)23)15(22)20-19-14(21)12-7-10-6-9(3)4-5-11(10)24-12/h7-9,13H,4-6H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,13+/m1/s1
InChIKeyAXTQXFXVBVMZNX-RNCFNFMXSA-N
MW352.46 g/mol
LogP1.33
Rot. Bonds4

About [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea

[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea (PubChem CID 9152858) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
PubChem CID9152858
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C16H24N4O3S/c1-8(2)13(18-16(17)23)15(22)20-19-14(21)12-7-10-6-9(3)4-5-11(10)24-12/h7-9,13H,4-6H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,13+/m1/s1
InChIKeyAXTQXFXVBVMZNX-RNCFNFMXSA-N
XLogP1.33
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea with MolForge

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Related Compounds

[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46656849
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 43091773
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402181
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
N-[1-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24596633
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea (CID 9152858) is [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2.
What is the InChIKey of [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea?
The InChIKey is AXTQXFXVBVMZNX-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-8(2)13(18-16(17)23)15(22)20-19-14(21)12-7-10-6-9(3)4-5-11(10)24-12/h7-9,13H,4-6H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t9-,13+/m1/s1.
What are the key properties of [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea?
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea has a molecular weight of 352.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).