tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate

C25H28N6O5S2 — CID 11642522

IUPACtert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1
InChIInChI=1S/C25H28N6O5S2/c1-25(2,3)36-24(33)28-11-5-10-27-22(32)20-13-18-19(37-20)9-8-15-14-29-23(31-21(15)18)30-16-6-4-7-17(12-16)38(26,34)35/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,32)(H,28,33)(H2,26,34,35)(H,29,30,31)
InChIKeyYRMIVPIUCJOFGI-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate (PubChem CID 11642522) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate
PubChem CID11642522
Molecular FormulaC25H28N6O5S2
Molecular Weight556.67 g/mol
Exact Mass556.16
IUPAC Nametert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1
InChIInChI=1S/C25H28N6O5S2/c1-25(2,3)36-24(33)28-11-5-10-27-22(32)20-13-18-19(37-20)9-8-15-14-29-23(31-21(15)18)30-16-6-4-7-17(12-16)38(26,34)35/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,32)(H,28,33)(H2,26,34,35)(H,29,30,31)
InChIKeyYRMIVPIUCJOFGI-UHFFFAOYSA-N
XLogP3.88
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate (CID 11642522) is tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1.
What is the InChIKey of tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate?
The InChIKey is YRMIVPIUCJOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-25(2,3)36-24(33)28-11-5-10-27-22(32)20-13-18-19(37-20)9-8-15-14-29-23(31-21(15)18)30-16-6-4-7-17(12-16)38(26,34)35/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,32)(H,28,33)(H2,26,34,35)(H,29,30,31).
What are the key properties of tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 11642522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).