(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid

C18H17NO2S — CID 50852115

IUPAC(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid
SMILESNC(C/C=C1\c2ccccc2CSc2ccccc21)C(=O)O
InChIInChI=1S/C18H17NO2S/c19-16(18(20)21)10-9-14-13-6-2-1-5-12(13)11-22-17-8-4-3-7-15(14)17/h1-9,16H,10-11,19H2,(H,20,21)/b14-9+
InChIKeyCJDOQHJQHLOKNO-NTEUORMPSA-N
MW311.41 g/mol
LogP3.53
Rot. Bonds3

About (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid

(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid (PubChem CID 50852115) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid.

Molecular Properties

Compound Name(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid
PubChem CID50852115
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid
SMILESNC(C/C=C1\c2ccccc2CSc2ccccc21)C(=O)O
InChIInChI=1S/C18H17NO2S/c19-16(18(20)21)10-9-14-13-6-2-1-5-12(13)11-22-17-8-4-3-7-15(14)17/h1-9,16H,10-11,19H2,(H,20,21)/b14-9+
InChIKeyCJDOQHJQHLOKNO-NTEUORMPSA-N
XLogP3.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid?
The IUPAC name of (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid (CID 50852115) is (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid.
What is the SMILES notation for (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid?
The canonical SMILES for (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid is NC(C/C=C1\c2ccccc2CSc2ccccc21)C(=O)O.
What is the InChIKey of (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid?
The InChIKey is CJDOQHJQHLOKNO-NTEUORMPSA-N. The full InChI is InChI=1S/C18H17NO2S/c19-16(18(20)21)10-9-14-13-6-2-1-5-12(13)11-22-17-8-4-3-7-15(14)17/h1-9,16H,10-11,19H2,(H,20,21)/b14-9+.
What are the key properties of (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid?
(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid has a molecular weight of 311.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid is sourced from PubChem (CID 50852115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).