2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine

C18H18N2S3 — CID 174276665

IUPAC2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine
SMILESCCC(C)c1cc2sc(-c3nc4c(N)ccc(C)c4s3)cc2s1
InChIInChI=1S/C18H18N2S3/c1-4-9(2)12-7-13-14(21-12)8-15(22-13)18-20-16-11(19)6-5-10(3)17(16)23-18/h5-9H,4,19H2,1-3H3
InChIKeyRVTXIWFINZVMJV-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.64
Rot. Bonds3

About 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine

2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine (PubChem CID 174276665) has the molecular formula C18H18N2S3 and a molecular weight of 358.56 g/mol. Its IUPAC name is 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine
PubChem CID174276665
Molecular FormulaC18H18N2S3
Molecular Weight358.56 g/mol
Exact Mass358.06
IUPAC Name2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine
SMILESCCC(C)c1cc2sc(-c3nc4c(N)ccc(C)c4s3)cc2s1
InChIInChI=1S/C18H18N2S3/c1-4-9(2)12-7-13-14(21-12)8-15(22-13)18-20-16-11(19)6-5-10(3)17(16)23-18/h5-9H,4,19H2,1-3H3
InChIKeyRVTXIWFINZVMJV-UHFFFAOYSA-N
XLogP6.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine 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 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine (CID 174276665) is 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine is CCC(C)c1cc2sc(-c3nc4c(N)ccc(C)c4s3)cc2s1.
What is the InChIKey of 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine?
The InChIKey is RVTXIWFINZVMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S3/c1-4-9(2)12-7-13-14(21-12)8-15(22-13)18-20-16-11(19)6-5-10(3)17(16)23-18/h5-9H,4,19H2,1-3H3.
What are the key properties of 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine?
2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine has a molecular weight of 358.56 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butan-2-ylthieno[3,2-b]thiophen-2-yl)-7-methyl-1,3-benzothiazol-4-amine is sourced from PubChem (CID 174276665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).