tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate

C25H27N3O2S — CID 59262827

IUPACtert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1
InChIInChI=1S/C25H27N3O2S/c1-24(2,3)16-8-7-9-17(12-16)27-23-26-14-15-10-11-19-18(21(15)28-23)13-20(31-19)22(29)30-25(4,5)6/h7-14H,1-6H3,(H,26,27,28)
InChIKeyXWROSYSAZKGPEY-UHFFFAOYSA-N
MW433.58 g/mol
LogP6.84
Rot. Bonds3

About tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate

tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 59262827) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID59262827
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1
InChIInChI=1S/C25H27N3O2S/c1-24(2,3)16-8-7-9-17(12-16)27-23-26-14-15-10-11-19-18(21(15)28-23)13-20(31-19)22(29)30-25(4,5)6/h7-14H,1-6H3,(H,26,27,28)
InChIKeyXWROSYSAZKGPEY-UHFFFAOYSA-N
XLogP6.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate (CID 59262827) is tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate is CC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1.
What is the InChIKey of tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is XWROSYSAZKGPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-24(2,3)16-8-7-9-17(12-16)27-23-26-14-15-10-11-19-18(21(15)28-23)13-20(31-19)22(29)30-25(4,5)6/h7-14H,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 433.58 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 59262827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).