[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone

C24H19NO2S3 — CID 10225815

IUPAC[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(C2SCc3c(sc(N)c3C(=O)c3cccc4ccccc34)S2)cc1
InChIInChI=1S/C24H19NO2S3/c1-27-16-11-9-15(10-12-16)23-28-13-19-20(22(25)29-24(19)30-23)21(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,23H,13,25H2,1H3
InChIKeyNZLXLHJQGKUDBB-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.76
Rot. Bonds4

About [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone

[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone (PubChem CID 10225815) has the molecular formula C24H19NO2S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone
PubChem CID10225815
Molecular FormulaC24H19NO2S3
Molecular Weight449.62 g/mol
Exact Mass449.06
IUPAC Name[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(C2SCc3c(sc(N)c3C(=O)c3cccc4ccccc34)S2)cc1
InChIInChI=1S/C24H19NO2S3/c1-27-16-11-9-15(10-12-16)23-28-13-19-20(22(25)29-24(19)30-23)21(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,23H,13,25H2,1H3
InChIKeyNZLXLHJQGKUDBB-UHFFFAOYSA-N
XLogP6.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone 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 [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone (CID 10225815) is [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone is COc1ccc(C2SCc3c(sc(N)c3C(=O)c3cccc4ccccc34)S2)cc1.
What is the InChIKey of [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is NZLXLHJQGKUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S3/c1-27-16-11-9-15(10-12-16)23-28-13-19-20(22(25)29-24(19)30-23)21(26)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,23H,13,25H2,1H3.
What are the key properties of [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone?
[6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 449.62 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(4-methoxyphenyl)-4H-thieno[2,3-d][1,3]dithiin-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 10225815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).