methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate

C27H27N3O3S — CID 143900916

IUPACmethyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESC=C/C=C\C(=C/C)c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2cc(CC)ccc2n1
InChIInChI=1S/C27H27N3O3S/c1-5-8-10-19(7-3)25-29-23-14-13-18(6-2)15-22(23)26(30-25)34-17-24(31)28-21-12-9-11-20(16-21)27(32)33-4/h5,7-16H,1,6,17H2,2-4H3,(H,28,31)/b10-8-,19-7+
InChIKeyCGJKYDUCZURAEM-WPRXZDSASA-N
MW473.60 g/mol
LogP5.86
Rot. Bonds9

About methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate

methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 143900916) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID143900916
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Namemethyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESC=C/C=C\C(=C/C)c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2cc(CC)ccc2n1
InChIInChI=1S/C27H27N3O3S/c1-5-8-10-19(7-3)25-29-23-14-13-18(6-2)15-22(23)26(30-25)34-17-24(31)28-21-12-9-11-20(16-21)27(32)33-4/h5,7-16H,1,6,17H2,2-4H3,(H,28,31)/b10-8-,19-7+
InChIKeyCGJKYDUCZURAEM-WPRXZDSASA-N
XLogP5.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 1435010
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 1136300
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
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
N-(4-chlorophenyl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166672
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate (CID 143900916) is methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate is C=C/C=C\C(=C/C)c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)c2cc(CC)ccc2n1.
What is the InChIKey of methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is CGJKYDUCZURAEM-WPRXZDSASA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-5-8-10-19(7-3)25-29-23-14-13-18(6-2)15-22(23)26(30-25)34-17-24(31)28-21-12-9-11-20(16-21)27(32)33-4/h5,7-16H,1,6,17H2,2-4H3,(H,28,31)/b10-8-,19-7+.
What are the key properties of methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 473.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 143900916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).