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

C22H22IN3O4S — CID 94854613

IUPAC6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C22H22IN3O4S/c1-14(20(27)25-9-11-30-12-10-25)31-22-24-19-8-3-15(23)13-18(19)21(28)26(22)16-4-6-17(29-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyFBVWOBKGKRDSGW-AWEZNQCLSA-N
MW551.41 g/mol
LogP3.34
Rot. Bonds5

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

6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 94854613) has the molecular formula C22H22IN3O4S and a molecular weight of 551.41 g/mol. Its IUPAC name is 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID94854613
Molecular FormulaC22H22IN3O4S
Molecular Weight551.41 g/mol
Exact Mass551.04
IUPAC Name6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C22H22IN3O4S/c1-14(20(27)25-9-11-30-12-10-25)31-22-24-19-8-3-15(23)13-18(19)21(28)26(22)16-4-6-17(29-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyFBVWOBKGKRDSGW-AWEZNQCLSA-N
XLogP3.34
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567
(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 1299577
N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2960536
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
CID 1257455
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
CID 167859315
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
3-(3-chloro-2-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16532675

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 94854613) is 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one is COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)cc1.
What is the InChIKey of 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is FBVWOBKGKRDSGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22IN3O4S/c1-14(20(27)25-9-11-30-12-10-25)31-22-24-19-8-3-15(23)13-18(19)21(28)26(22)16-4-6-17(29-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 551.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 94854613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).