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

C27H23N5O2S — CID 59262722

IUPAC[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Oc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C27H23N5O2S/c33-26(32-13-11-28-12-14-32)24-16-22-23(35-24)10-9-18-17-29-27(31-25(18)22)30-19-5-4-8-21(15-19)34-20-6-2-1-3-7-20/h1-10,15-17,28H,11-14H2,(H,29,30,31)
InChIKeyBIRDHDNBHGDGRW-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.43
Rot. Bonds5

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

[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262722) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262722
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc2c(ccc3cnc(Nc4cccc(Oc5ccccc5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C27H23N5O2S/c33-26(32-13-11-28-12-14-32)24-16-22-23(35-24)10-9-18-17-29-27(31-25(18)22)30-19-5-4-8-21(15-19)34-20-6-2-1-3-7-20/h1-10,15-17,28H,11-14H2,(H,29,30,31)
InChIKeyBIRDHDNBHGDGRW-UHFFFAOYSA-N
XLogP5.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262722) is [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is O=C(c1cc2c(ccc3cnc(Nc4cccc(Oc5ccccc5)c4)nc32)s1)N1CCNCC1.
What is the InChIKey of [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is BIRDHDNBHGDGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c33-26(32-13-11-28-12-14-32)24-16-22-23(35-24)10-9-18-17-29-27(31-25(18)22)30-19-5-4-8-21(15-19)34-20-6-2-1-3-7-20/h1-10,15-17,28H,11-14H2,(H,29,30,31).
What are the key properties of [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 481.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenoxyanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).