methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

C20H27N3O5S — CID 7848968

IUPACmethyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)N[C@@H](C)C(C)C)nc2c1
InChIInChI=1S/C20H27N3O5S/c1-11(2)13(4)21-17(25)10-29-20-22-16-8-14(19(27)28-5)6-7-15(16)18(26)23(20)9-12(3)24/h6-8,11-13,24H,9-10H2,1-5H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyRISKRPVWVBBDFT-OLZOCXBDSA-N
MW421.52 g/mol
LogP1.82
Rot. Bonds8

About methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 7848968) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID7848968
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Namemethyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)N[C@@H](C)C(C)C)nc2c1
InChIInChI=1S/C20H27N3O5S/c1-11(2)13(4)21-17(25)10-29-20-22-16-8-14(19(27)28-5)6-7-15(16)18(26)23(20)9-12(3)24/h6-8,11-13,24H,9-10H2,1-5H3,(H,21,25)/t12-,13+/m1/s1
InChIKeyRISKRPVWVBBDFT-OLZOCXBDSA-N
XLogP1.82
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849075
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
methyl 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849047
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849050
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (CID 7848968) is methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)N[C@@H](C)C(C)C)nc2c1.
What is the InChIKey of methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is RISKRPVWVBBDFT-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-11(2)13(4)21-17(25)10-29-20-22-16-8-14(19(27)28-5)6-7-15(16)18(26)23(20)9-12(3)24/h6-8,11-13,24H,9-10H2,1-5H3,(H,21,25)/t12-,13+/m1/s1.
What are the key properties of methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7848968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).