methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate

C22H27N3O6S — CID 92707017

IUPACmethyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NC(C)C)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O6S/c1-13(2)23-20(28)14-6-7-17-18(9-14)24-22(32-12-15(26)10-19(27)30-3)25(21(17)29)11-16-5-4-8-31-16/h6-7,9,13,16H,4-5,8,10-12H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyVXHUOEHGNIEIRR-INIZCTEOSA-N
MW461.54 g/mol
LogP1.94
Rot. Bonds9

About methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate

methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate (PubChem CID 92707017) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
PubChem CID92707017
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Namemethyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NC(C)C)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O6S/c1-13(2)23-20(28)14-6-7-17-18(9-14)24-22(32-12-15(26)10-19(27)30-3)25(21(17)29)11-16-5-4-8-31-16/h6-7,9,13,16H,4-5,8,10-12H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyVXHUOEHGNIEIRR-INIZCTEOSA-N
XLogP1.94
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
methyl 4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7849223
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 50806615
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate (CID 92707017) is methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate is COC(=O)CC(=O)CSc1nc2cc(C(=O)NC(C)C)ccc2c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate?
The InChIKey is VXHUOEHGNIEIRR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)23-20(28)14-6-7-17-18(9-14)24-22(32-12-15(26)10-19(27)30-3)25(21(17)29)11-16-5-4-8-31-16/h6-7,9,13,16H,4-5,8,10-12H2,1-3H3,(H,23,28)/t16-/m0/s1.
What are the key properties of methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate?
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate has a molecular weight of 461.54 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 92707017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).