6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C22H22IN3O3S — CID 1291567

IUPAC6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C22H22IN3O3S/c1-14-4-3-5-17(12-14)26-21(28)18-13-16(23)6-7-19(18)24-22(26)30-15(2)20(27)25-8-10-29-11-9-25/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyQJGIJQXJZLBCGB-HNNXBMFYSA-N
MW535.41 g/mol
LogP3.64
Rot. Bonds4

About 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one

6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 1291567) has the molecular formula C22H22IN3O3S and a molecular weight of 535.41 g/mol. Its IUPAC name is 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID1291567
Molecular FormulaC22H22IN3O3S
Molecular Weight535.41 g/mol
Exact Mass535.04
IUPAC Name6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C22H22IN3O3S/c1-14-4-3-5-17(12-14)26-21(28)18-13-16(23)6-7-19(18)24-22(26)30-15(2)20(27)25-8-10-29-11-9-25/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyQJGIJQXJZLBCGB-HNNXBMFYSA-N
XLogP3.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
CID 1257455
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
3-(3-chloro-2-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16532675
ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1288069
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 1291567) is 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one is Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is QJGIJQXJZLBCGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22IN3O3S/c1-14-4-3-5-17(12-14)26-21(28)18-13-16(23)6-7-19(18)24-22(26)30-15(2)20(27)25-8-10-29-11-9-25/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 535.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 1291567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).