3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

C22H18ClN3O3S — CID 86748370

IUPAC3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(/C=C\Cc1ccsc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN3O3S/c23-17-8-9-20-18(12-17)26(13-16-5-1-2-6-19(16)29-20)22(28)25-24-21(27)7-3-4-15-10-11-30-14-15/h1-3,5-12,14H,4,13H2,(H,24,27)(H,25,28)/b7-3-
InChIKeyMTHURVBNFFQKAZ-CLTKARDFSA-N
MW439.92 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 86748370) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID86748370
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(/C=C\Cc1ccsc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN3O3S/c23-17-8-9-20-18(12-17)26(13-16-5-1-2-6-19(16)29-20)22(28)25-24-21(27)7-3-4-15-10-11-30-14-15/h1-3,5-12,14H,4,13H2,(H,24,27)(H,25,28)/b7-3-
InChIKeyMTHURVBNFFQKAZ-CLTKARDFSA-N
XLogP5.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 86748370) is 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(/C=C\Cc1ccsc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is MTHURVBNFFQKAZ-CLTKARDFSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-17-8-9-20-18(12-17)26(13-16-5-1-2-6-19(16)29-20)22(28)25-24-21(27)7-3-4-15-10-11-30-14-15/h1-3,5-12,14H,4,13H2,(H,24,27)(H,25,28)/b7-3-.
What are the key properties of 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 439.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 86748370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).