N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C19H16IN3O2S — CID 4809677

IUPACN-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(I)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H16IN3O2S/c1-2-11-23-18(25)15-5-3-4-6-16(15)22-19(23)26-12-17(24)21-14-9-7-13(20)8-10-14/h2-10H,1,11-12H2,(H,21,24)
InChIKeyVUPTYCMJOVYDPR-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.92
Rot. Bonds6

About N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 4809677) has the molecular formula C19H16IN3O2S and a molecular weight of 477.33 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID4809677
Molecular FormulaC19H16IN3O2S
Molecular Weight477.33 g/mol
Exact Mass477.00
IUPAC NameN-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(I)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H16IN3O2S/c1-2-11-23-18(25)15-5-3-4-6-16(15)22-19(23)26-12-17(24)21-14-9-7-13(20)8-10-14/h2-10H,1,11-12H2,(H,21,24)
InChIKeyVUPTYCMJOVYDPR-UHFFFAOYSA-N
XLogP3.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9407562
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16537847
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 6489117

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 4809677) is N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is VUPTYCMJOVYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O2S/c1-2-11-23-18(25)15-5-3-4-6-16(15)22-19(23)26-12-17(24)21-14-9-7-13(20)8-10-14/h2-10H,1,11-12H2,(H,21,24).
What are the key properties of N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 477.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4809677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).