methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate

C21H18N2O4S — CID 60606150

IUPACmethyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-27-18(24)13-22-20(25)15-7-9-16(10-8-15)23-21(26)19-17(11-12-28-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyABJSLLXLNBXKGK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate

methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate (PubChem CID 60606150) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate
PubChem CID60606150
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-27-18(24)13-22-20(25)15-7-9-16(10-8-15)23-21(26)19-17(11-12-28-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyABJSLLXLNBXKGK-UHFFFAOYSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-phenylthiophene-2-carboxamide
CID 17449024
N-[3-(methoxymethyl)phenyl]-3-phenylthiophene-2-carboxamide
CID 32637907
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-phenylthiophene-2-carboxamide
CID 106180732
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-phenylthiophene-2-carboxamide
CID 55931198
2-[[4-[(4-methoxy-3-phenylbenzoyl)amino]benzoyl]amino]acetic acid
CID 75429308
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
N-(2-hydroxy-2-methylpropyl)-3-phenylthiophene-2-carboxamide
CID 65110113
methyl 2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetate
CID 46569462
N'-(4-ethoxybenzoyl)-3-phenylthiophene-2-carbohydrazide
CID 27619445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate (CID 60606150) is methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate?
The InChIKey is ABJSLLXLNBXKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-18(24)13-22-20(25)15-7-9-16(10-8-15)23-21(26)19-17(11-12-28-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate?
methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate has a molecular weight of 394.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-phenylthiophene-2-carbonyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 60606150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).