[(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

C20H32N4O3S — CID 9426767

IUPAC[(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
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C20H32N4O3S/c1-6-11(2)16(22-19(21)27)18(26)24-23-17(25)15-10-12-9-13(20(3,4)5)7-8-14(12)28-15/h10-11,13,16H,6-9H2,1-5H3,(H,23,25)(H,24,26)(H3,21,22,27)/t11-,13+,16-/m0/s1
InChIKeyFJTZXQFBULGUNJ-GHJWDPDVSA-N
MW408.57 g/mol
LogP2.74
Rot. Bonds5

About [(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

[(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 (PubChem CID 9426767) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID9426767
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name[(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
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C20H32N4O3S/c1-6-11(2)16(22-19(21)27)18(26)24-23-17(25)15-10-12-9-13(20(3,4)5)7-8-14(12)28-15/h10-11,13,16H,6-9H2,1-5H3,(H,23,25)(H,24,26)(H3,21,22,27)/t11-,13+,16-/m0/s1
InChIKeyFJTZXQFBULGUNJ-GHJWDPDVSA-N
XLogP2.74
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
[(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
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60590111
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97233486

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of [(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?
The InChIKey is FJTZXQFBULGUNJ-GHJWDPDVSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-6-11(2)16(22-19(21)27)18(26)24-23-17(25)15-10-12-9-13(20(3,4)5)7-8-14(12)28-15/h10-11,13,16H,6-9H2,1-5H3,(H,23,25)(H,24,26)(H3,21,22,27)/t11-,13+,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 408.57 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 9426767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).