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

C28H25N5OS — CID 59262751

IUPAC[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32)
InChIKeyMLLMTSZZLVEQDC-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.22
Rot. Bonds5

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

[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262751) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262751
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32)
InChIKeyMLLMTSZZLVEQDC-UHFFFAOYSA-N
XLogP5.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262751) is [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is O=C(c1cc2c(ccc3cnc(Nc4cccc(Cc5ccccc5)c4)nc32)s1)N1CCNCC1.
What is the InChIKey of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is MLLMTSZZLVEQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c34-27(33-13-11-29-12-14-33)25-17-23-24(35-25)10-9-21-18-30-28(32-26(21)23)31-22-8-4-7-20(16-22)15-19-5-2-1-3-6-19/h1-10,16-18,29H,11-15H2,(H,30,31,32).
What are the key properties of [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 479.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).