2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide

C22H21N3O6S — CID 55572450

IUPAC2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCCOc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O6S/c1-4-31-17-10-14(15(25(28)29)11-16(17)30-3)21(27)24-22-19(20(23)26)18(12(2)32-22)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,27)
InChIKeyOITVNILBOXGRNX-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.39
Rot. Bonds8

About 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide

2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 55572450) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID55572450
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCCOc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O6S/c1-4-31-17-10-14(15(25(28)29)11-16(17)30-3)21(27)24-22-19(20(23)26)18(12(2)32-22)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,27)
InChIKeyOITVNILBOXGRNX-UHFFFAOYSA-N
XLogP4.39
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
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

5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 55688928
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55394029
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 1009092
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 55572450) is 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide is CCOc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is OITVNILBOXGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-4-31-17-10-14(15(25(28)29)11-16(17)30-3)21(27)24-22-19(20(23)26)18(12(2)32-22)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,27).
What are the key properties of 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 55572450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).