tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C20H27N3O4S — CID 55473137

IUPACtert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)27-17(25)13-28-19-22-15-10-7-6-9-14(15)18(26)23(19)12-8-4-5-11-16(21)24/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,21,24)
InChIKeyDSCCFRRVIBJTOD-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.88
Rot. Bonds9

About tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate

tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 55473137) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID55473137
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nametert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)27-17(25)13-28-19-22-15-10-7-6-9-14(15)18(26)23(19)12-8-4-5-11-16(21)24/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,21,24)
InChIKeyDSCCFRRVIBJTOD-UHFFFAOYSA-N
XLogP2.88
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427478
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
6-[2-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427480
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 45353177
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371
6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide
CID 55540697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 55473137) is tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O.
What is the InChIKey of tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is DSCCFRRVIBJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-20(2,3)27-17(25)13-28-19-22-15-10-7-6-9-14(15)18(26)23(19)12-8-4-5-11-16(21)24/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H2,21,24).
What are the key properties of tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 405.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 55473137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).