methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate

C24H26ClN3O4S — CID 46624594

IUPACmethyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(SC(C)C(=O)NC(C)(C)C)nc2c1
InChIInChI=1S/C24H26ClN3O4S/c1-14(20(29)27-24(2,3)4)33-23-26-19-12-15(22(31)32-5)10-11-17(19)21(30)28(23)13-16-8-6-7-9-18(16)25/h6-12,14H,13H2,1-5H3,(H,27,29)
InChIKeyKCHFEXYBSVFDGF-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate

methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 46624594) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
PubChem CID46624594
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Namemethyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(SC(C)C(=O)NC(C)(C)C)nc2c1
InChIInChI=1S/C24H26ClN3O4S/c1-14(20(29)27-24(2,3)4)33-23-26-19-12-15(22(31)32-5)10-11-17(19)21(30)28(23)13-16-8-6-7-9-18(16)25/h6-12,14H,13H2,1-5H3,(H,27,29)
InChIKeyKCHFEXYBSVFDGF-UHFFFAOYSA-N
XLogP4.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate 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

methyl 3-[(2-chlorophenyl)methyl]-2-(1-methoxy-1-oxopropan-2-yl)sulfanyl-4-oxoquinazoline-7-carboxylate
CID 42892364
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 8734793
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 27977319
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate (CID 46624594) is methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(SC(C)C(=O)NC(C)(C)C)nc2c1.
What is the InChIKey of methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is KCHFEXYBSVFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-14(20(29)27-24(2,3)4)33-23-26-19-12-15(22(31)32-5)10-11-17(19)21(30)28(23)13-16-8-6-7-9-18(16)25/h6-12,14H,13H2,1-5H3,(H,27,29).
What are the key properties of methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 488.01 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 46624594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).