[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea

C15H22N4O3S — CID 35431124

IUPAC[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea
SMILESC[C@@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H22N4O3S/c1-9(17-15(16)22)13(20)18-19-14(21)12-8-10-6-4-2-3-5-7-11(10)23-12/h8-9H,2-7H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t9-/m1/s1
InChIKeyAOQGQMLITJCRQH-SECBINFHSA-N
MW338.43 g/mol
LogP1.22
Rot. Bonds3

About [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea

[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea (PubChem CID 35431124) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea
PubChem CID35431124
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea
SMILESC[C@@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H22N4O3S/c1-9(17-15(16)22)13(20)18-19-14(21)12-8-10-6-4-2-3-5-7-11(10)23-12/h8-9H,2-7H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t9-/m1/s1
InChIKeyAOQGQMLITJCRQH-SECBINFHSA-N
XLogP1.22
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]propan-2-yl]acetamide
CID 24644258
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-[1-oxo-1-(propylamino)propan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 47113129
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 43004218
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 24554073
N-(3-oxopentan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64991578

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea?
The IUPAC name of [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea (CID 35431124) is [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea is C[C@@H](NC(N)=O)C(=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea?
The InChIKey is AOQGQMLITJCRQH-SECBINFHSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-9(17-15(16)22)13(20)18-19-14(21)12-8-10-6-4-2-3-5-7-11(10)23-12/h8-9H,2-7H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea?
[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea has a molecular weight of 338.43 g/mol, XLogP of 1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 35431124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).