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

C28H25N5O2S — CID 59262666

IUPAC[2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C28H25N5O2S/c1-35-23-8-3-2-7-21(23)18-5-4-6-20(15-18)31-28-30-17-19-9-10-24-22(26(19)32-28)16-25(36-24)27(34)33-13-11-29-12-14-33/h2-10,15-17,29H,11-14H2,1H3,(H,30,31,32)
InChIKeyLRDYIZZOKDIGGR-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.31
Rot. Bonds5

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

[2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262666) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262666
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name[2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1
InChIInChI=1S/C28H25N5O2S/c1-35-23-8-3-2-7-21(23)18-5-4-6-20(15-18)31-28-30-17-19-9-10-24-22(26(19)32-28)16-25(36-24)27(34)33-13-11-29-12-14-33/h2-10,15-17,29H,11-14H2,1H3,(H,30,31,32)
InChIKeyLRDYIZZOKDIGGR-UHFFFAOYSA-N
XLogP5.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262666) is [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is COc1ccccc1-c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCNCC5)cc4c3n2)c1.
What is the InChIKey of [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is LRDYIZZOKDIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-35-23-8-3-2-7-21(23)18-5-4-6-20(15-18)31-28-30-17-19-9-10-24-22(26(19)32-28)16-25(36-24)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-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 495.61 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methoxyphenyl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).