5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide

C15H12BrN3O4S — CID 9154710

IUPAC5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H12BrN3O4S/c16-12-6-5-11(24-12)15(22)19-18-13(20)7-10-14(21)17-8-3-1-2-4-9(8)23-10/h1-6,10H,7H2,(H,17,21)(H,18,20)(H,19,22)/t10-/m1/s1
InChIKeyLOFNMRNZVWONMK-SNVBAGLBSA-N
MW410.25 g/mol
LogP2.06
Rot. Bonds3

About 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide

5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide (PubChem CID 9154710) has the molecular formula C15H12BrN3O4S and a molecular weight of 410.25 g/mol. Its IUPAC name is 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
PubChem CID9154710
Molecular FormulaC15H12BrN3O4S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC Name5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H12BrN3O4S/c16-12-6-5-11(24-12)15(22)19-18-13(20)7-10-14(21)17-8-3-1-2-4-9(8)23-10/h1-6,10H,7H2,(H,17,21)(H,18,20)(H,19,22)/t10-/m1/s1
InChIKeyLOFNMRNZVWONMK-SNVBAGLBSA-N
XLogP2.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
CID 9037782
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273964
(5S)-5-ethyl-N'-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9155420
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide (CID 9154710) is 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide is O=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is LOFNMRNZVWONMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12BrN3O4S/c16-12-6-5-11(24-12)15(22)19-18-13(20)7-10-14(21)17-8-3-1-2-4-9(8)23-10/h1-6,10H,7H2,(H,17,21)(H,18,20)(H,19,22)/t10-/m1/s1.
What are the key properties of 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide?
5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 410.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 9154710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).