6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one

C20H24IN3O2S — CID 2959841

IUPAC6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
SMILESC=C(C)Cn1c(SC(C)C(=O)N2CCCCC2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C20H24IN3O2S/c1-13(2)12-24-19(26)16-11-15(21)7-8-17(16)22-20(24)27-14(3)18(25)23-9-5-4-6-10-23/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3
InChIKeyYEGHXRZDRXZYQS-UHFFFAOYSA-N
MW497.40 g/mol
LogP4.07
Rot. Bonds5

About 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one

6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one (PubChem CID 2959841) has the molecular formula C20H24IN3O2S and a molecular weight of 497.40 g/mol. Its IUPAC name is 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
PubChem CID2959841
Molecular FormulaC20H24IN3O2S
Molecular Weight497.40 g/mol
Exact Mass497.06
IUPAC Name6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
SMILESC=C(C)Cn1c(SC(C)C(=O)N2CCCCC2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C20H24IN3O2S/c1-13(2)12-24-19(26)16-11-15(21)7-8-17(16)22-20(24)27-14(3)18(25)23-9-5-4-6-10-23/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3
InChIKeyYEGHXRZDRXZYQS-UHFFFAOYSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4221447
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2978446
N,N-diethyl-2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 4314425
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 40804022
3-benzyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 40820266
1-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525766

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The IUPAC name of 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one (CID 2959841) is 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one is C=C(C)Cn1c(SC(C)C(=O)N2CCCCC2)nc2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The InChIKey is YEGHXRZDRXZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN3O2S/c1-13(2)12-24-19(26)16-11-15(21)7-8-17(16)22-20(24)27-14(3)18(25)23-9-5-4-6-10-23/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3.
What are the key properties of 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one has a molecular weight of 497.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2959841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).