tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate

C26H28N6O5S2 — CID 59262673

IUPACtert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)32-11-9-31(10-12-32)23(33)21-14-19-20(38-21)8-7-16-15-28-24(30-22(16)19)29-17-5-4-6-18(13-17)39(27,35)36/h4-8,13-15H,9-12H2,1-3H3,(H2,27,35,36)(H,28,29,30)
InChIKeyXEORBFVAUVMDPY-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate (PubChem CID 59262673) has the molecular formula C26H28N6O5S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate
PubChem CID59262673
Molecular FormulaC26H28N6O5S2
Molecular Weight568.68 g/mol
Exact Mass568.16
IUPAC Nametert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1
InChIInChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)32-11-9-31(10-12-32)23(33)21-14-19-20(38-21)8-7-16-15-28-24(30-22(16)19)29-17-5-4-6-18(13-17)39(27,35)36/h4-8,13-15H,9-12H2,1-3H3,(H2,27,35,36)(H,28,29,30)
InChIKeyXEORBFVAUVMDPY-UHFFFAOYSA-N
XLogP3.93
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate (CID 59262673) is tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate?
The InChIKey is XEORBFVAUVMDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)32-11-9-31(10-12-32)23(33)21-14-19-20(38-21)8-7-16-15-28-24(30-22(16)19)29-17-5-4-6-18(13-17)39(27,35)36/h4-8,13-15H,9-12H2,1-3H3,(H2,27,35,36)(H,28,29,30).
What are the key properties of tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59262673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).