methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate

C20H25N3O4S — CID 8948465

IUPACmethyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C20H25N3O4S/c1-6-9-21-17(24)13(4)28-20-22-16-10-14(19(26)27-5)7-8-15(16)18(25)23(20)11-12(2)3/h6-8,10,12-13H,1,9,11H2,2-5H3,(H,21,24)/t13-/m1/s1
InChIKeyPMEROFAOXUJQIH-CYBMUJFWSA-N
MW403.50 g/mol
LogP2.62
Rot. Bonds8

About methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate

methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate (PubChem CID 8948465) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
PubChem CID8948465
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C20H25N3O4S/c1-6-9-21-17(24)13(4)28-20-22-16-10-14(19(26)27-5)7-8-15(16)18(25)23(20)11-12(2)3/h6-8,10,12-13H,1,9,11H2,2-5H3,(H,21,24)/t13-/m1/s1
InChIKeyPMEROFAOXUJQIH-CYBMUJFWSA-N
XLogP2.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 2-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 42895373
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 55424234
methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 46624594

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate (CID 8948465) is methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate is C=CCNC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C.
What is the InChIKey of methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
The InChIKey is PMEROFAOXUJQIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-6-9-21-17(24)13(4)28-20-22-16-10-14(19(26)27-5)7-8-15(16)18(25)23(20)11-12(2)3/h6-8,10,12-13H,1,9,11H2,2-5H3,(H,21,24)/t13-/m1/s1.
What are the key properties of methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate?
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 8948465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).