methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate

C20H20N2O4S2 — CID 143132501

IUPACmethyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)c1ccccc1-c1ccccc1C(=S)NCC(=O)OC
InChIInChI=1S/C20H20N2O4S2/c1-25-17(23)11-21-19(27)15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(28)22-12-18(24)26-2/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyMAKIDJLONGQFQZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.23
Rot. Bonds7

About methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate

methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate (PubChem CID 143132501) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate
PubChem CID143132501
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)c1ccccc1-c1ccccc1C(=S)NCC(=O)OC
InChIInChI=1S/C20H20N2O4S2/c1-25-17(23)11-21-19(27)15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(28)22-12-18(24)26-2/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyMAKIDJLONGQFQZ-UHFFFAOYSA-N
XLogP2.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoyl]amino]acetate
CID 23855602
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
CID 87635193
methyl 2-[(2-benzylbenzoyl)amino]acetate
CID 78800072
methyl 2-(naphthalene-1-carbonylamino)acetate
CID 19789843
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
methyl 2-[(2-benzoylbenzoyl)amino]acetate
CID 26586239
methyl 2-[(5-methylthiophene-2-carbothioyl)amino]acetate
CID 54298856
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431
2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181463
methyl 2-[[2-(2-aminophenyl)acetyl]amino]acetate
CID 16773515
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101433212

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate (CID 143132501) is methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate is COC(=O)CNC(=S)c1ccccc1-c1ccccc1C(=S)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate?
The InChIKey is MAKIDJLONGQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-25-17(23)11-21-19(27)15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(28)22-12-18(24)26-2/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate?
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate has a molecular weight of 416.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamothioyl]phenyl]benzenecarbothioyl]amino]acetate is sourced from PubChem (CID 143132501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).