1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione

C21H17NO2S — CID 142149920

IUPAC1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione
SMILESC=C/C=C(\C=C/C)Sc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO2S/c1-3-7-13(8-4-2)25-17-12-11-16(22)18-19(17)21(24)15-10-6-5-9-14(15)20(18)23/h3-12H,1,22H2,2H3/b8-4-,13-7+
InChIKeyMPKVXNFEDZUSEQ-UYPGYXLJSA-N
MW347.44 g/mol
LogP4.78
Rot. Bonds4

About 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione

1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione (PubChem CID 142149920) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione
PubChem CID142149920
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione
SMILESC=C/C=C(\C=C/C)Sc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO2S/c1-3-7-13(8-4-2)25-17-12-11-16(22)18-19(17)21(24)15-10-6-5-9-14(15)20(18)23/h3-12H,1,22H2,2H3/b8-4-,13-7+
InChIKeyMPKVXNFEDZUSEQ-UYPGYXLJSA-N
XLogP4.78
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione (CID 142149920) is 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione is C=C/C=C(\C=C/C)Sc1ccc(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione?
The InChIKey is MPKVXNFEDZUSEQ-UYPGYXLJSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-3-7-13(8-4-2)25-17-12-11-16(22)18-19(17)21(24)15-10-6-5-9-14(15)20(18)23/h3-12H,1,22H2,2H3/b8-4-,13-7+.
What are the key properties of 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione?
1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione has a molecular weight of 347.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 142149920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).