2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

C19H20ClN5O4S — CID 46607337

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H20ClN5O4S/c1-4-8-24-15(27)12-7-6-11(20)9-13(12)21-18(24)30-10-14(26)23-25-16(28)19(3,5-2)22-17(25)29/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,22,29)(H,23,26)
InChIKeyVLXLCWMSNQQYLL-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.08
Rot. Bonds7

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (PubChem CID 46607337) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
PubChem CID46607337
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H20ClN5O4S/c1-4-8-24-15(27)12-7-6-11(20)9-13(12)21-18(24)30-10-14(26)23-25-16(28)19(3,5-2)22-17(25)29/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,22,29)(H,23,26)
InChIKeyVLXLCWMSNQQYLL-UHFFFAOYSA-N
XLogP2.08
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18276311
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55400511
N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504813
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16504664
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504882
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (CID 46607337) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is C=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The InChIKey is VLXLCWMSNQQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-4-8-24-15(27)12-7-6-11(20)9-13(12)21-18(24)30-10-14(26)23-25-16(28)19(3,5-2)22-17(25)29/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,22,29)(H,23,26).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide has a molecular weight of 449.92 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 46607337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).