methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate

C21H16N2O4S — CID 70006000

IUPACmethyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O4S/c1-26-21(25)18-11-16(27-13-17-3-2-10-28-17)8-9-19(18)23-20(24)15-6-4-14(12-22)5-7-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyMZPRBVRHAKLIOE-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.24
Rot. Bonds6

About methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate

methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate (PubChem CID 70006000) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate
PubChem CID70006000
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namemethyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O4S/c1-26-21(25)18-11-16(27-13-17-3-2-10-28-17)8-9-19(18)23-20(24)15-6-4-14(12-22)5-7-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyMZPRBVRHAKLIOE-UHFFFAOYSA-N
XLogP4.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-acetyl-4-(thiophen-2-ylmethoxy)phenyl]-4-cyanobenzamide
CID 142203090
2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 70065817
methyl 2-[(4-cyanobenzoyl)amino]thiophene-3-carboxylate
CID 4053233
methyl 3-[(4-cyanobenzoyl)amino]-2-methoxybenzoate
CID 90119614
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384
2-[(2,4-difluorobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate
CID 59060335
methyl 2-benzamido-4-(thiophen-2-ylmethyl)benzoate
CID 174534965
N-(5-chloro-2-hydroxyphenyl)-3-(thiophen-2-ylmethoxy)benzamide
CID 56581143
N-[2,5-diethoxy-4-[(2-thiophen-2-ylacetyl)amino]phenyl]-4-methoxybenzamide
CID 1441376
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate (CID 70006000) is methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate is COC(=O)c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate?
The InChIKey is MZPRBVRHAKLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-26-21(25)18-11-16(27-13-17-3-2-10-28-17)8-9-19(18)23-20(24)15-6-4-14(12-22)5-7-15/h2-11H,13H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate?
methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate has a molecular weight of 392.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate is sourced from PubChem (CID 70006000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).