tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate

C22H25N3O4S — CID 177325741

IUPACtert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate
SMILESCc1ccccc1-n1c(=S)[nH]c2ccc(OCCNC(=O)OC(C)(C)C)cc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-14-7-5-6-8-18(14)25-19(26)16-13-15(9-10-17(16)24-20(25)30)28-12-11-23-21(27)29-22(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,24,30)
InChIKeyHKTKNOCINFUWQV-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate

tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate (PubChem CID 177325741) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate
PubChem CID177325741
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nametert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate
SMILESCc1ccccc1-n1c(=S)[nH]c2ccc(OCCNC(=O)OC(C)(C)C)cc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-14-7-5-6-8-18(14)25-19(26)16-13-15(9-10-17(16)24-20(25)30)28-12-11-23-21(27)29-22(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,24,30)
InChIKeyHKTKNOCINFUWQV-UHFFFAOYSA-N
XLogP4.26
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate (CID 177325741) is tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate is Cc1ccccc1-n1c(=S)[nH]c2ccc(OCCNC(=O)OC(C)(C)C)cc2c1=O.
What is the InChIKey of tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate?
The InChIKey is HKTKNOCINFUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-7-5-6-8-18(14)25-19(26)16-13-15(9-10-17(16)24-20(25)30)28-12-11-23-21(27)29-22(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,24,30).
What are the key properties of tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 177325741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).