methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H22ClN3O4S — CID 16504773

IUPACmethyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC=CCn1c(SC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN3O4S/c1-6-9-26-20(28)15-8-7-14(23)10-16(15)25-22(26)31-13(4)19(27)18-11(2)17(12(3)24-18)21(29)30-5/h6-8,10,13,24H,1,9H2,2-5H3
InChIKeyJSZLEEMQXOIMHL-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.33
Rot. Bonds7

About methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16504773) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16504773
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Namemethyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC=CCn1c(SC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN3O4S/c1-6-9-26-20(28)15-8-7-14(23)10-16(15)25-22(26)31-13(4)19(27)18-11(2)17(12(3)24-18)21(29)30-5/h6-8,10,13,24H,1,9H2,2-5H3
InChIKeyJSZLEEMQXOIMHL-UHFFFAOYSA-N
XLogP4.33
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 4817228
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7795943
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650827
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46666413
2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 8747914
7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4790910
6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24567355

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16504773) is methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is C=CCn1c(SC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JSZLEEMQXOIMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-6-9-26-20(28)15-8-7-14(23)10-16(15)25-22(26)31-13(4)19(27)18-11(2)17(12(3)24-18)21(29)30-5/h6-8,10,13,24H,1,9H2,2-5H3.
What are the key properties of methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.96 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16504773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).