[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

C28H25N5OS — CID 59262672

IUPAC[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C28H25N5OS/c1-18-5-2-3-8-22(18)19-6-4-7-21(15-19)31-28-30-17-20-9-10-24-23(26(20)32-28)16-25(35-24)27(34)33-13-11-29-12-14-33/h2-10,15-17,29H,11-14H2,1H3,(H,30,31,32)
InChIKeyCVIQZCPHZUPZFD-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.61
Rot. Bonds4

About [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262672) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262672
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C28H25N5OS/c1-18-5-2-3-8-22(18)19-6-4-7-21(15-19)31-28-30-17-20-9-10-24-23(26(20)32-28)16-25(35-24)27(34)33-13-11-29-12-14-33/h2-10,15-17,29H,11-14H2,1H3,(H,30,31,32)
InChIKeyCVIQZCPHZUPZFD-UHFFFAOYSA-N
XLogP5.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-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 [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262672) is [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is Cc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1.
What is the InChIKey of [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is CVIQZCPHZUPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-18-5-2-3-8-22(18)19-6-4-7-21(15-19)31-28-30-17-20-9-10-24-23(26(20)32-28)16-25(35-24)27(34)33-13-11-29-12-14-33/h2-10,15-17,29H,11-14H2,1H3,(H,30,31,32).
What are the key properties of [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 479.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methylphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).