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

C13H18N2OS — CID 142833262

IUPAC5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen
SMILESC/C=N/C(=C\N)CC1CCc2sccc2C1=O.[H][H]
InChIInChI=1S/C13H16N2OS.H2/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;1H/b10-8-,15-2+;
InChIKeyYTJONQRSHZGNMZ-HICVVPATSA-N
MW250.37 g/mol
LogP3.02
Rot. Bonds3

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

5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen (PubChem CID 142833262) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen.

Molecular Properties

Compound Name5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen
PubChem CID142833262
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen
SMILESC/C=N/C(=C\N)CC1CCc2sccc2C1=O.[H][H]
InChIInChI=1S/C13H16N2OS.H2/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;1H/b10-8-,15-2+;
InChIKeyYTJONQRSHZGNMZ-HICVVPATSA-N
XLogP3.02
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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;molecular hydrogen?
The IUPAC name of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen (CID 142833262) is 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen.
What is the SMILES notation for 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen?
The canonical SMILES for 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen is C/C=N/C(=C\N)CC1CCc2sccc2C1=O.[H][H].
What is the InChIKey of 5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen?
The InChIKey is YTJONQRSHZGNMZ-HICVVPATSA-N. The full InChI is InChI=1S/C13H16N2OS.H2/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;1H/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;molecular hydrogen?
5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one;molecular hydrogen has a molecular weight of 250.37 g/mol, XLogP of 3.02, 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;molecular hydrogen is sourced from PubChem (CID 142833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).