methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate

C20H19N3O3S — CID 1435010

IUPACmethyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCc1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-3-17-22-16-10-5-4-9-15(16)19(23-17)27-12-18(24)21-14-8-6-7-13(11-14)20(25)26-2/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyPLLIPFHSKIQCIU-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.71
Rot. Bonds6

About methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate

methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1435010) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID1435010
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCc1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2n1
InChIInChI=1S/C20H19N3O3S/c1-3-17-22-16-10-5-4-9-15(16)19(23-17)27-12-18(24)21-14-8-6-7-13(11-14)20(25)26-2/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyPLLIPFHSKIQCIU-UHFFFAOYSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 143900916
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate (CID 1435010) is methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate is CCc1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2n1.
What is the InChIKey of methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is PLLIPFHSKIQCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-17-22-16-10-5-4-9-15(16)19(23-17)27-12-18(24)21-14-8-6-7-13(11-14)20(25)26-2/h4-11H,3,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate?
methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).