N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C22H25N3O3S — CID 2521772

IUPACN-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-16(14-28-3)25-21(27)18-11-7-8-12-19(18)23-22(25)29-15-20(26)24(2)13-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyIPAXQUYMLAMOBD-INIZCTEOSA-N
MW411.53 g/mol
LogP3.35
Rot. Bonds8

About N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 2521772) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID2521772
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-16(14-28-3)25-21(27)18-11-7-8-12-19(18)23-22(25)29-15-20(26)24(2)13-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyIPAXQUYMLAMOBD-INIZCTEOSA-N
XLogP3.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-methyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 42001777
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2419879
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41488663
N-(2-ethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2362382
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 2521772) is N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is COC[C@H](C)n1c(SCC(=O)N(C)Cc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is IPAXQUYMLAMOBD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(14-28-3)25-21(27)18-11-7-8-12-19(18)23-22(25)29-15-20(26)24(2)13-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1.
What are the key properties of N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 411.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 2521772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).