N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide

C19H19NOS — CID 91748680

IUPACN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide
SMILESCC(=O)NCC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H19NOS/c1-14(21)20-12-6-10-17-16-8-3-2-7-15(16)13-22-19-11-5-4-9-18(17)19/h2-5,7-11H,6,12-13H2,1H3,(H,20,21)/b17-10-
InChIKeyPFUSITCDPXGKEZ-YVLHZVERSA-N
MW309.43 g/mol
LogP4.25
Rot. Bonds3

About N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide

N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide (PubChem CID 91748680) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide.

Molecular Properties

Compound NameN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide
PubChem CID91748680
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC NameN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide
SMILESCC(=O)NCC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H19NOS/c1-14(21)20-12-6-10-17-16-8-3-2-7-15(16)13-22-19-11-5-4-9-18(17)19/h2-5,7-11H,6,12-13H2,1H3,(H,20,21)/b17-10-
InChIKeyPFUSITCDPXGKEZ-YVLHZVERSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide?
The IUPAC name of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide (CID 91748680) is N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide.
What is the SMILES notation for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide?
The canonical SMILES for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide is CC(=O)NCC/C=C1/c2ccccc2CSc2ccccc21.
What is the InChIKey of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide?
The InChIKey is PFUSITCDPXGKEZ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H19NOS/c1-14(21)20-12-6-10-17-16-8-3-2-7-15(16)13-22-19-11-5-4-9-18(17)19/h2-5,7-11H,6,12-13H2,1H3,(H,20,21)/b17-10-.
What are the key properties of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide?
N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide has a molecular weight of 309.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]acetamide is sourced from PubChem (CID 91748680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).