[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone

C25H26N4O2S — CID 11640882

IUPAC[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1
InChIInChI=1S/C25H26N4O2S/c1-25(2,3)17-5-4-6-18(13-17)27-24-26-15-16-7-8-20-19(22(16)28-24)14-21(32-20)23(30)29-9-11-31-12-10-29/h4-8,13-15H,9-12H2,1-3H3,(H,26,27,28)
InChIKeySDPJBWADIDNZCU-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.36
Rot. Bonds3

About [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone

[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone (PubChem CID 11640882) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone
PubChem CID11640882
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1
InChIInChI=1S/C25H26N4O2S/c1-25(2,3)17-5-4-6-18(13-17)27-24-26-15-16-7-8-20-19(22(16)28-24)14-21(32-20)23(30)29-9-11-31-12-10-29/h4-8,13-15H,9-12H2,1-3H3,(H,26,27,28)
InChIKeySDPJBWADIDNZCU-UHFFFAOYSA-N
XLogP5.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone (CID 11640882) is [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone is CC(C)(C)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1.
What is the InChIKey of [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is SDPJBWADIDNZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-25(2,3)17-5-4-6-18(13-17)27-24-26-15-16-7-8-20-19(22(16)28-24)14-21(32-20)23(30)29-9-11-31-12-10-29/h4-8,13-15H,9-12H2,1-3H3,(H,26,27,28).
What are the key properties of [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone?
[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 446.58 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11640882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).