4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine

C22H15NS4 — CID 123909276

IUPAC4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine
SMILESCc1c2cc(Nc3cc4cc5ccsc5cc4s3)sc2c(C)c2ccsc12
InChIInChI=1S/C22H15NS4/c1-11-15-4-6-25-21(15)12(2)16-9-20(27-22(11)16)23-19-8-14-7-13-3-5-24-17(13)10-18(14)26-19/h3-10,23H,1-2H3
InChIKeyPQPQGXGRBRMGAQ-UHFFFAOYSA-N
MW421.64 g/mol
LogP8.91
Rot. Bonds2

About 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine

4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine (PubChem CID 123909276) has the molecular formula C22H15NS4 and a molecular weight of 421.64 g/mol. Its IUPAC name is 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine.

Molecular Properties

Compound Name4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine
PubChem CID123909276
Molecular FormulaC22H15NS4
Molecular Weight421.64 g/mol
Exact Mass421.01
IUPAC Name4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine
SMILESCc1c2cc(Nc3cc4cc5ccsc5cc4s3)sc2c(C)c2ccsc12
InChIInChI=1S/C22H15NS4/c1-11-15-4-6-25-21(15)12(2)16-9-20(27-22(11)16)23-19-8-14-7-13-3-5-24-17(13)10-18(14)26-19/h3-10,23H,1-2H3
InChIKeyPQPQGXGRBRMGAQ-UHFFFAOYSA-N
XLogP8.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine?
The IUPAC name of 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine (CID 123909276) is 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine.
What is the SMILES notation for 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine?
The canonical SMILES for 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine is Cc1c2cc(Nc3cc4cc5ccsc5cc4s3)sc2c(C)c2ccsc12.
What is the InChIKey of 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine?
The InChIKey is PQPQGXGRBRMGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NS4/c1-11-15-4-6-25-21(15)12(2)16-9-20(27-22(11)16)23-19-8-14-7-13-3-5-24-17(13)10-18(14)26-19/h3-10,23H,1-2H3.
What are the key properties of 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine?
4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine has a molecular weight of 421.64 g/mol, XLogP of 8.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-N-thieno[3,2-f][1]benzothiol-2-ylthieno[2,3-f][1]benzothiol-2-amine is sourced from PubChem (CID 123909276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).