methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C20H25N3O4S — CID 9309890

IUPACmethyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)N2CCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-14(18(25)22-11-7-3-4-8-12-22)28-20-21-16-10-6-5-9-15(16)19(26)23(20)13-17(24)27-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3/t14-/m1/s1
InChIKeyQXOSGDABQQUCTB-CQSZACIVSA-N
MW403.50 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 9309890) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID9309890
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(S[C@H](C)C(=O)N2CCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-14(18(25)22-11-7-3-4-8-12-22)28-20-21-16-10-6-5-9-15(16)19(26)23(20)13-17(24)27-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3/t14-/m1/s1
InChIKeyQXOSGDABQQUCTB-CQSZACIVSA-N
XLogP2.45
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
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methyl 2-[2-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
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methyl 2-[2-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
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2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
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3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
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3-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735153
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
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6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
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1-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 9309890) is methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(S[C@H](C)C(=O)N2CCCCCC2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is QXOSGDABQQUCTB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14(18(25)22-11-7-3-4-8-12-22)28-20-21-16-10-6-5-9-15(16)19(26)23(20)13-17(24)27-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 9309890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).