methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate

C20H22N2O6S — CID 55882632

IUPACmethyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-12(20(25)28-4)29-17-8-6-5-7-14(17)19(24)22-21-18(23)13-9-10-15(26-2)16(11-13)27-3/h5-12H,1-4H3,(H,21,23)(H,22,24)
InChIKeyDOKZVFSLGCROJD-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55882632) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID55882632
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-12(20(25)28-4)29-17-8-6-5-7-14(17)19(24)22-21-18(23)13-9-10-15(26-2)16(11-13)27-3/h5-12H,1-4H3,(H,21,23)(H,22,24)
InChIKeyDOKZVFSLGCROJD-UHFFFAOYSA-N
XLogP2.43
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
2-[4-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9084762
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 55358458
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402
N'-(5-bromo-2-methoxybenzoyl)-3,4-dimethoxybenzohydrazide
CID 17094413
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
N'-(2,2-diphenylacetyl)-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 7972036
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
2,3-dichloro-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 26655741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate (CID 55882632) is methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NNC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is DOKZVFSLGCROJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12(20(25)28-4)29-17-8-6-5-7-14(17)19(24)22-21-18(23)13-9-10-15(26-2)16(11-13)27-3/h5-12H,1-4H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 418.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55882632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).