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

C13H11FN2O2S2 — CID 6300314

IUPACN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline
SMILESO=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21
InChIInChI=1S/C13H11FN2O2S2/c14-9-1-3-10(4-2-9)15-16-12-6-8-20(17,18)13-11(12)5-7-19-13/h1-5,7,15H,6,8H2/b16-12+
InChIKeyWECHKYFJUXKXTD-FOWTUZBSSA-N
MW310.38 g/mol
LogP2.88
Rot. Bonds2

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

N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline (PubChem CID 6300314) has the molecular formula C13H11FN2O2S2 and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline
PubChem CID6300314
Molecular FormulaC13H11FN2O2S2
Molecular Weight310.38 g/mol
Exact Mass310.02
IUPAC NameN-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline
SMILESO=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21
InChIInChI=1S/C13H11FN2O2S2/c14-9-1-3-10(4-2-9)15-16-12-6-8-20(17,18)13-11(12)5-7-19-13/h1-5,7,15H,6,8H2/b16-12+
InChIKeyWECHKYFJUXKXTD-FOWTUZBSSA-N
XLogP2.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.88
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]-4-fluoroaniline?
The IUPAC name of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline (CID 6300314) is N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline.
What is the SMILES notation for N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline?
The canonical SMILES for N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline is O=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21.
What is the InChIKey of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline?
The InChIKey is WECHKYFJUXKXTD-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H11FN2O2S2/c14-9-1-3-10(4-2-9)15-16-12-6-8-20(17,18)13-11(12)5-7-19-13/h1-5,7,15H,6,8H2/b16-12+.
What are the key properties of N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline?
N-[(E)-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-fluoroaniline has a molecular weight of 310.38 g/mol, XLogP of 2.88, 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]-4-fluoroaniline is sourced from PubChem (CID 6300314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).