methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate

C24H28N2O6S — CID 91552073

IUPACmethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCC(C)(C)S)c1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,33)14-25-22(28)16-7-6-8-17(23(29)32-5)21(16)26-20(27)12-10-15-9-11-18(30-3)19(13-15)31-4/h6-13,33H,14H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyGVJZZPDASFJFKQ-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.58
Rot. Bonds9

About methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate

methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate (PubChem CID 91552073) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate
PubChem CID91552073
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namemethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCC(C)(C)S)c1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,33)14-25-22(28)16-7-6-8-17(23(29)32-5)21(16)26-20(27)12-10-15-9-11-18(30-3)19(13-15)31-4/h6-13,33H,14H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyGVJZZPDASFJFKQ-UHFFFAOYSA-N
XLogP3.58
TPSA102.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 87875386
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
N-(2,6-diethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1189011
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate (CID 91552073) is methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCC(C)(C)S)c1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate?
The InChIKey is GVJZZPDASFJFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-24(2,33)14-25-22(28)16-7-6-8-17(23(29)32-5)21(16)26-20(27)12-10-15-9-11-18(30-3)19(13-15)31-4/h6-13,33H,14H2,1-5H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate?
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate has a molecular weight of 472.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 91552073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).