6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one

C20H18IN3O3S — CID 1257455

IUPAC6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H18IN3O3S/c21-14-6-7-17-16(12-14)19(26)24(15-4-2-1-3-5-15)20(22-17)28-13-18(25)23-8-10-27-11-9-23/h1-7,12H,8-11,13H2
InChIKeyQIKPMQOROZPULY-UHFFFAOYSA-N
MW507.35 g/mol
LogP2.94
Rot. Bonds4

About 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one

6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one (PubChem CID 1257455) has the molecular formula C20H18IN3O3S and a molecular weight of 507.35 g/mol. Its IUPAC name is 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
PubChem CID1257455
Molecular FormulaC20H18IN3O3S
Molecular Weight507.35 g/mol
Exact Mass507.01
IUPAC Name6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H18IN3O3S/c21-14-6-7-17-16(12-14)19(26)24(15-4-2-1-3-5-15)20(22-17)28-13-18(25)23-8-10-27-11-9-23/h1-7,12H,8-11,13H2
InChIKeyQIKPMQOROZPULY-UHFFFAOYSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1123745
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954
3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1288069
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one (CID 1257455) is 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1)N1CCOCC1.
What is the InChIKey of 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is QIKPMQOROZPULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O3S/c21-14-6-7-17-16(12-14)19(26)24(15-4-2-1-3-5-15)20(22-17)28-13-18(25)23-8-10-27-11-9-23/h1-7,12H,8-11,13H2.
What are the key properties of 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one?
6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 507.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 1257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).