5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C13H16N2OS — CID 142833263

IUPAC5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESC/C=N/C(=C\N)CC1CCc2sccc2C1=O
InChIInChI=1S/C13H16N2OS/c1-2-15-10(8-14)7-9-3-4-12-11(13(9)16)5-6-17-12/h2,5-6,8-9H,3-4,7,14H2,1H3/b10-8-,15-2+
InChIKeyAMDQZVDYCDCORI-MNXJEGMPSA-N
MW248.35 g/mol
LogP2.77
Rot. Bonds3

About 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one

5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 142833263) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID142833263
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESC/C=N/C(=C\N)CC1CCc2sccc2C1=O
InChIInChI=1S/C13H16N2OS/c1-2-15-10(8-14)7-9-3-4-12-11(13(9)16)5-6-17-12/h2,5-6,8-9H,3-4,7,14H2,1H3/b10-8-,15-2+
InChIKeyAMDQZVDYCDCORI-MNXJEGMPSA-N
XLogP2.77
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 142833263) is 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one is C/C=N/C(=C\N)CC1CCc2sccc2C1=O.
What is the InChIKey of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is AMDQZVDYCDCORI-MNXJEGMPSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-15-10(8-14)7-9-3-4-12-11(13(9)16)5-6-17-12/h2,5-6,8-9H,3-4,7,14H2,1H3/b10-8-,15-2+.
What are the key properties of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 142833263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).