methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

C18H22N2O5S — CID 7957632

IUPACmethyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)OC)nc2c1
InChIInChI=1S/C18H22N2O5S/c1-10(2)9-20-15(21)13-7-6-12(17(23)25-5)8-14(13)19-18(20)26-11(3)16(22)24-4/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1
InChIKeyJCBOGOHWBPJFAE-NSHDSACASA-N
MW378.45 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 7957632) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID7957632
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)OC)nc2c1
InChIInChI=1S/C18H22N2O5S/c1-10(2)9-20-15(21)13-7-6-12(17(23)25-5)8-14(13)19-18(20)26-11(3)16(22)24-4/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1
InChIKeyJCBOGOHWBPJFAE-NSHDSACASA-N
XLogP2.49
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-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 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 3-[(2-chlorophenyl)methyl]-2-(1-methoxy-1-oxopropan-2-yl)sulfanyl-4-oxoquinazoline-7-carboxylate
CID 42892364
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-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazoline-7-carboxylate
CID 7957636

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (CID 7957632) is methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)OC)nc2c1.
What is the InChIKey of methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is JCBOGOHWBPJFAE-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10(2)9-20-15(21)13-7-6-12(17(23)25-5)8-14(13)19-18(20)26-11(3)16(22)24-4/h6-8,10-11H,9H2,1-5H3/t11-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7957632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).