tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide

C30H41N3O5S3 — CID 161131158

IUPACtert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)C(=O)OC(C)(C)C.CC(C)NS(=O)(=O)c1cccs1.CC(C)Oc1nc2ccccc2nc1-c1cccs1
InChIInChI=1S/C15H14N2OS.C8H16O2.C7H11NO2S2/c1-10(2)18-15-14(13-8-5-9-19-13)16-11-6-3-4-7-12(11)17-15;1-6(2)7(9)10-8(3,4)5;1-6(2)8-12(9,10)7-4-3-5-11-7/h3-10H,1-2H3;6H,1-5H3;3-6,8H,1-2H3
InChIKeyUMEYTXYQVGIWDI-UHFFFAOYSA-N
MW619.88 g/mol
LogP7.56
Rot. Bonds7

About tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide

tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide (PubChem CID 161131158) has the molecular formula C30H41N3O5S3 and a molecular weight of 619.88 g/mol. Its IUPAC name is tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound Nametert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide
PubChem CID161131158
Molecular FormulaC30H41N3O5S3
Molecular Weight619.88 g/mol
Exact Mass619.22
IUPAC Nametert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)C(=O)OC(C)(C)C.CC(C)NS(=O)(=O)c1cccs1.CC(C)Oc1nc2ccccc2nc1-c1cccs1
InChIInChI=1S/C15H14N2OS.C8H16O2.C7H11NO2S2/c1-10(2)18-15-14(13-8-5-9-19-13)16-11-6-3-4-7-12(11)17-15;1-6(2)7(9)10-8(3,4)5;1-6(2)8-12(9,10)7-4-3-5-11-7/h3-10H,1-2H3;6H,1-5H3;3-6,8H,1-2H3
InChIKeyUMEYTXYQVGIWDI-UHFFFAOYSA-N
XLogP7.56
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide?
The IUPAC name of tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide (CID 161131158) is tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide?
The canonical SMILES for tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide is CC(C)C(=O)OC(C)(C)C.CC(C)NS(=O)(=O)c1cccs1.CC(C)Oc1nc2ccccc2nc1-c1cccs1.
What is the InChIKey of tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide?
The InChIKey is UMEYTXYQVGIWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS.C8H16O2.C7H11NO2S2/c1-10(2)18-15-14(13-8-5-9-19-13)16-11-6-3-4-7-12(11)17-15;1-6(2)7(9)10-8(3,4)5;1-6(2)8-12(9,10)7-4-3-5-11-7/h3-10H,1-2H3;6H,1-5H3;3-6,8H,1-2H3.
What are the key properties of tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide?
tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide has a molecular weight of 619.88 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpropanoate;2-propan-2-yloxy-3-thiophen-2-ylquinoxaline;N-propan-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 161131158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).