1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol

C21H25NOS — CID 11834845

IUPAC1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol
SMILESCC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H25NOS/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21/h3-6,8-12,16,23H,7,13-15H2,1-2H3/b19-11-
InChIKeyRZTBVIDBPCDVPL-ODLFYWEKSA-N
MW339.50 g/mol
LogP4.43
Rot. Bonds5

About 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol

1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol (PubChem CID 11834845) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol
PubChem CID11834845
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol
SMILESCC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H25NOS/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21/h3-6,8-12,16,23H,7,13-15H2,1-2H3/b19-11-
InChIKeyRZTBVIDBPCDVPL-ODLFYWEKSA-N
XLogP4.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol?
The IUPAC name of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol (CID 11834845) is 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol.
What is the SMILES notation for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol?
The canonical SMILES for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol is CC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol?
The InChIKey is RZTBVIDBPCDVPL-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H25NOS/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21/h3-6,8-12,16,23H,7,13-15H2,1-2H3/b19-11-.
What are the key properties of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol?
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol has a molecular weight of 339.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol is sourced from PubChem (CID 11834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).