methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate

C21H20ClN3O4S — CID 2488443

IUPACmethyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClN3O4S/c1-3-10-25-19(27)14-9-8-13(22)11-17(14)24-21(25)30-12-18(26)23-16-7-5-4-6-15(16)20(28)29-2/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyQADLQGFABSRXRA-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2488443) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2488443
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClN3O4S/c1-3-10-25-19(27)14-9-8-13(22)11-17(14)24-21(25)30-12-18(26)23-16-7-5-4-6-15(16)20(28)29-2/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyQADLQGFABSRXRA-UHFFFAOYSA-N
XLogP3.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-acetylphenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488352
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 7359666
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593532
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 46921523
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 16510383
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
4-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzamide
CID 2488439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate (CID 2488443) is methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is QADLQGFABSRXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-3-10-25-19(27)14-9-8-13(22)11-17(14)24-21(25)30-12-18(26)23-16-7-5-4-6-15(16)20(28)29-2/h4-9,11H,3,10,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 445.93 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2488443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).