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

C20H17N3O4S — CID 1014820

IUPAC5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-11-8-9-14(10-15(11)23(26)27)19(25)22-20-17(18(21)24)16(12(2)28-20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,21,24)(H,22,25)
InChIKeyVWKPTZORZJXFOF-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.29
Rot. Bonds5

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

5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide (PubChem CID 1014820) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
PubChem CID1014820
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-11-8-9-14(10-15(11)23(26)27)19(25)22-20-17(18(21)24)16(12(2)28-20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,21,24)(H,22,25)
InChIKeyVWKPTZORZJXFOF-UHFFFAOYSA-N
XLogP4.29
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The IUPAC name of 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide (CID 1014820) is 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide is Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
The InChIKey is VWKPTZORZJXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-11-8-9-14(10-15(11)23(26)27)19(25)22-20-17(18(21)24)16(12(2)28-20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,21,24)(H,22,25).
What are the key properties of 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide?
5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 1014820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).