methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate

C20H23N3O5S — CID 47044380

IUPACmethyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate
SMILESCCc1ccc(CNC(=O)C(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)s1
InChIInChI=1S/C20H23N3O5S/c1-3-15-8-9-16(29-15)11-22-19(26)20(27)23-14-6-4-13(5-7-14)10-17(24)21-12-18(25)28-2/h4-9H,3,10-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyJYVMKWMXIVSACV-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.40
Rot. Bonds8

About methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate (PubChem CID 47044380) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate
PubChem CID47044380
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate
SMILESCCc1ccc(CNC(=O)C(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)s1
InChIInChI=1S/C20H23N3O5S/c1-3-15-8-9-16(29-15)11-22-19(26)20(27)23-14-6-4-13(5-7-14)10-17(24)21-12-18(25)28-2/h4-9H,3,10-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyJYVMKWMXIVSACV-UHFFFAOYSA-N
XLogP1.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
methyl 2-[[2-[4-[[2-(4-propoxyphenoxy)acetyl]amino]phenyl]acetyl]amino]acetate
CID 55781621
2-[4-[(5-ethylthiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 62347331
N'-(1-benzylpyrazol-4-yl)-N-[(5-ethylthiophen-2-yl)methyl]oxamide
CID 71854653
methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate
CID 47040933
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
N-[4-[(5-ethylthiophen-2-yl)methylamino]phenyl]-2-methoxyacetamide
CID 62345367
methyl 2-[[2-[4-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119711546
methyl 2-[[2-[4-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]acetyl]amino]acetate
CID 55964096
N-[2-(4-methoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 112998708
methyl 2-[[2-[4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781537
methyl 2-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 55396943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate (CID 47044380) is methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate is CCc1ccc(CNC(=O)C(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)s1.
What is the InChIKey of methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate?
The InChIKey is JYVMKWMXIVSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-15-8-9-16(29-15)11-22-19(26)20(27)23-14-6-4-13(5-7-14)10-17(24)21-12-18(25)28-2/h4-9H,3,10-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,27).
What are the key properties of methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate has a molecular weight of 417.49 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 47044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).