tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C20H21N3O3S — CID 40571999

IUPACtert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1ccnc(-n2c(SCC(=O)OC(C)(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-13-9-10-21-16(11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)27-12-17(24)26-20(2,3)4/h5-11H,12H2,1-4H3
InChIKeyKOJHUOORHAWWMU-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate

tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 40571999) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID40571999
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nametert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCc1ccnc(-n2c(SCC(=O)OC(C)(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-13-9-10-21-16(11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)27-12-17(24)26-20(2,3)4/h5-11H,12H2,1-4H3
InChIKeyKOJHUOORHAWWMU-UHFFFAOYSA-N
XLogP3.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
ethyl 2-(N-[2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 55321708
N-(2-methylpropyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40572002
3-(4-methyl-2-pyridinyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 17403691
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
N-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55321725
N-(2-chloro-4-methylphenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783686
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
1-methyl-N-[2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 16611612
2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 16601141
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 112783675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 40571999) is tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate is Cc1ccnc(-n2c(SCC(=O)OC(C)(C)C)nc3ccccc3c2=O)c1.
What is the InChIKey of tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is KOJHUOORHAWWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-9-10-21-16(11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)27-12-17(24)26-20(2,3)4/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 383.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 40571999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).