[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate

C20H16N2O6S — CID 24557713

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(COC(=O)c3ccc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-27-16-8-6-15(7-9-16)21-19(23)14-4-2-13(3-5-14)12-28-20(24)17-10-11-18(29-17)22(25)26/h2-11H,12H2,1H3,(H,21,23)
InChIKeyITVOYQHONXEKDL-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.27
Rot. Bonds7

About [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate

[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate (PubChem CID 24557713) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate
PubChem CID24557713
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(COC(=O)c3ccc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-27-16-8-6-15(7-9-16)21-19(23)14-4-2-13(3-5-14)12-28-20(24)17-10-11-18(29-17)22(25)26/h2-11H,12H2,1H3,(H,21,23)
InChIKeyITVOYQHONXEKDL-UHFFFAOYSA-N
XLogP4.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 4-(carbamoylamino)benzoate
CID 24558009
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2,5-dimethylfuran-3-carboxylate
CID 24557435
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
N-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2-(2,2-dimethylpropanoylamino)propanoate
CID 18209777
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
N-[2-(4-methoxyphenoxy)ethyl]-5-nitrothiophene-2-carboxamide
CID 41442761

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate (CID 24557713) is [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate is COc1ccc(NC(=O)c2ccc(COC(=O)c3ccc([N+](=O)[O-])s3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is ITVOYQHONXEKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-27-16-8-6-15(7-9-16)21-19(23)14-4-2-13(3-5-14)12-28-20(24)17-10-11-18(29-17)22(25)26/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 24557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).