[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

C25H29NO7S — CID 87875386

IUPAC[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)OCCC(C)(C)S)cc1OC
InChIInChI=1S/C25H29NO7S/c1-25(2,34)13-14-32-23(28)16-33-24(29)18-7-5-6-8-19(18)26-22(27)12-10-17-9-11-20(30-3)21(15-17)31-4/h5-12,15,34H,13-14,16H2,1-4H3,(H,26,27)/b12-10+
InChIKeyLHVFHBDRZALMGJ-ZRDIBKRKSA-N
MW487.57 g/mol
LogP4.15
Rot. Bonds11

About [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 87875386) has the molecular formula C25H29NO7S and a molecular weight of 487.57 g/mol. Its IUPAC name is [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID87875386
Molecular FormulaC25H29NO7S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)OCCC(C)(C)S)cc1OC
InChIInChI=1S/C25H29NO7S/c1-25(2,34)13-14-32-23(28)16-33-24(29)18-7-5-6-8-19(18)26-22(27)12-10-17-9-11-20(30-3)21(15-17)31-4/h5-12,15,34H,13-14,16H2,1-4H3,(H,26,27)/b12-10+
InChIKeyLHVFHBDRZALMGJ-ZRDIBKRKSA-N
XLogP4.15
TPSA100.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-[(2-methyl-2-sulfanylpropyl)carbamoyl]benzoate
CID 91552073
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 87875386) is [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)OCCC(C)(C)S)cc1OC.
What is the InChIKey of [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is LHVFHBDRZALMGJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H29NO7S/c1-25(2,34)13-14-32-23(28)16-33-24(29)18-7-5-6-8-19(18)26-22(27)12-10-17-9-11-20(30-3)21(15-17)31-4/h5-12,15,34H,13-14,16H2,1-4H3,(H,26,27)/b12-10+.
What are the key properties of [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 487.57 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 87875386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).