8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one

C22H18IN3O3S — CID 163653041

IUPAC8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(C3(S(C)(=O)=C=O)CC3)cc2)c2c3cc(I)ccc3ncc21
InChIInChI=1S/C22H18IN3O3S/c1-25-19-12-24-18-8-5-15(23)11-17(18)20(19)26(21(25)28)16-6-3-14(4-7-16)22(9-10-22)30(2,29)13-27/h3-8,11-12H,9-10H2,1-2H3
InChIKeyINVSTLMDUVQWIX-UHFFFAOYSA-N
MW531.38 g/mol
LogP3.45
Rot. Bonds3

About 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one

8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 163653041) has the molecular formula C22H18IN3O3S and a molecular weight of 531.38 g/mol. Its IUPAC name is 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID163653041
Molecular FormulaC22H18IN3O3S
Molecular Weight531.38 g/mol
Exact Mass531.01
IUPAC Name8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(C3(S(C)(=O)=C=O)CC3)cc2)c2c3cc(I)ccc3ncc21
InChIInChI=1S/C22H18IN3O3S/c1-25-19-12-24-18-8-5-15(23)11-17(18)20(19)26(21(25)28)16-6-3-14(4-7-16)22(9-10-22)30(2,29)13-27/h3-8,11-12H,9-10H2,1-2H3
InChIKeyINVSTLMDUVQWIX-UHFFFAOYSA-N
XLogP3.45
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 71565711
8-[6-(1-aminocyclopropyl)-3-pyridinyl]-3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 71565929
N-methyl-5-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]pyridine-2-carboxamide
CID 71565931
1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
CID 87185153
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 66846394
8-bromo-1-(4-butan-2-ylphenyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 144631239
1-(4-methoxyphenyl)-3-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-2-one
CID 134438123
2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 66895614
N-methyl-N-[4-(3-methyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanesulfonamide
CID 11978436
5-[8-[6-(dimethylamino)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]pyridine-2-carbonitrile
CID 57344183
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-N-cyclopropyl-2-methylpropanamide
CID 174687723
4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 87185338

Frequently Asked Questions

What is the IUPAC name of 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one (CID 163653041) is 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n(-c2ccc(C3(S(C)(=O)=C=O)CC3)cc2)c2c3cc(I)ccc3ncc21.
What is the InChIKey of 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is INVSTLMDUVQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O3S/c1-25-19-12-24-18-8-5-15(23)11-17(18)20(19)26(21(25)28)16-6-3-14(4-7-16)22(9-10-22)30(2,29)13-27/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one?
8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 531.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 163653041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).