methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate

C22H21ClN2O6S — CID 40942332

IUPACmethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCc3cc(Cl)c4c(c3)OCCO4)nc2c1
InChIInChI=1S/C22H21ClN2O6S/c1-12(26)10-25-20(27)15-4-3-14(21(28)29-2)9-17(15)24-22(25)32-11-13-7-16(23)19-18(8-13)30-5-6-31-19/h3-4,7-9,12,26H,5-6,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVKQLSYZXYLDBAW-LBPRGKRZSA-N
MW476.94 g/mol
LogP3.28
Rot. Bonds6

About methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate

methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 40942332) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
PubChem CID40942332
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Namemethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCc3cc(Cl)c4c(c3)OCCO4)nc2c1
InChIInChI=1S/C22H21ClN2O6S/c1-12(26)10-25-20(27)15-4-3-14(21(28)29-2)9-17(15)24-22(25)32-11-13-7-16(23)19-18(8-13)30-5-6-31-19/h3-4,7-9,12,26H,5-6,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVKQLSYZXYLDBAW-LBPRGKRZSA-N
XLogP3.28
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131
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
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 18225105
methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849075
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate (CID 40942332) is methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCc3cc(Cl)c4c(c3)OCCO4)nc2c1.
What is the InChIKey of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is VKQLSYZXYLDBAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-12(26)10-25-20(27)15-4-3-14(21(28)29-2)9-17(15)24-22(25)32-11-13-7-16(23)19-18(8-13)30-5-6-31-19/h3-4,7-9,12,26H,5-6,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 476.94 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 40942332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).