N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline

C13H12N2O2S2 — CID 6138821

IUPACN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline
SMILESO=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21
InChIInChI=1S/C13H12N2O2S2/c16-19(17)9-7-12(11-6-8-18-13(11)19)15-14-10-4-2-1-3-5-10/h1-6,8,14H,7,9H2/b15-12+
InChIKeyMSTPGDLNSPCRMX-NTCAYCPXSA-N
MW292.38 g/mol
LogP2.74
Rot. Bonds2

About N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline

N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline (PubChem CID 6138821) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline.

Molecular Properties

Compound NameN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline
PubChem CID6138821
Molecular FormulaC13H12N2O2S2
Molecular Weight292.38 g/mol
Exact Mass292.03
IUPAC NameN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline
SMILESO=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21
InChIInChI=1S/C13H12N2O2S2/c16-19(17)9-7-12(11-6-8-18-13(11)19)15-14-10-4-2-1-3-5-10/h1-6,8,14H,7,9H2/b15-12+
InChIKeyMSTPGDLNSPCRMX-NTCAYCPXSA-N
XLogP2.74
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline?
The IUPAC name of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline (CID 6138821) is N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline.
What is the SMILES notation for N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline?
The canonical SMILES for N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline is O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21.
What is the InChIKey of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline?
The InChIKey is MSTPGDLNSPCRMX-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c16-19(17)9-7-12(11-6-8-18-13(11)19)15-14-10-4-2-1-3-5-10/h1-6,8,14H,7,9H2/b15-12+.
What are the key properties of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline?
N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline has a molecular weight of 292.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]aniline is sourced from PubChem (CID 6138821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).