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

C14H14N2O2S2 — CID 3784368

IUPACN-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline
SMILESCc1ccc(NN=C2CCS(=O)(=O)c3sccc32)cc1
InChIInChI=1S/C14H14N2O2S2/c1-10-2-4-11(5-3-10)15-16-13-7-9-20(17,18)14-12(13)6-8-19-14/h2-6,8,15H,7,9H2,1H3
InChIKeyCLMKLMVYNIEQEY-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.05
Rot. Bonds2

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

N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline (PubChem CID 3784368) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline.

Molecular Properties

Compound NameN-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline
PubChem CID3784368
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC NameN-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline
SMILESCc1ccc(NN=C2CCS(=O)(=O)c3sccc32)cc1
InChIInChI=1S/C14H14N2O2S2/c1-10-2-4-11(5-3-10)15-16-13-7-9-20(17,18)14-12(13)6-8-19-14/h2-6,8,15H,7,9H2,1H3
InChIKeyCLMKLMVYNIEQEY-UHFFFAOYSA-N
XLogP3.05
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.05
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'}

Analyze N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline 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 N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline?
The IUPAC name of N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline (CID 3784368) is N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline.
What is the SMILES notation for N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline?
The canonical SMILES for N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline is Cc1ccc(NN=C2CCS(=O)(=O)c3sccc32)cc1.
What is the InChIKey of N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline?
The InChIKey is CLMKLMVYNIEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-10-2-4-11(5-3-10)15-16-13-7-9-20(17,18)14-12(13)6-8-19-14/h2-6,8,15H,7,9H2,1H3.
What are the key properties of N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline?
N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline has a molecular weight of 306.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]-4-methylaniline is sourced from PubChem (CID 3784368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).