[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium

C22H30BrN3O3S — CID 175998940

IUPAC[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H30BrN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-14,16,25H,5-10H2,1-4H3/t13-,30?/m1/s1
InChIKeyZDYYPMZSGWIEIY-SGSXECEGSA-N
MW496.47 g/mol
LogP4.50
Rot. Bonds5

About [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175998940) has the molecular formula C22H30BrN3O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175998940
Molecular FormulaC22H30BrN3O3S
Molecular Weight496.47 g/mol
Exact Mass495.12
IUPAC Name[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H30BrN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-14,16,25H,5-10H2,1-4H3/t13-,30?/m1/s1
InChIKeyZDYYPMZSGWIEIY-SGSXECEGSA-N
XLogP4.50
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 175998940) is [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium is C[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is ZDYYPMZSGWIEIY-SGSXECEGSA-N. The full InChI is InChI=1S/C22H30BrN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-14,16,25H,5-10H2,1-4H3/t13-,30?/m1/s1.
What are the key properties of [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 496.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175998940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).