5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide

C22H21ClFN3O2S — CID 60508076

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)ccc1N(C)C
InChIInChI=1S/C22H21ClFN3O2S/c1-12-9-15(6-8-18(12)27(3)4)25-22(29)20-13(2)10-19(30-20)26-21(28)16-7-5-14(24)11-17(16)23/h5-11H,1-4H3,(H,25,29)(H,26,28)
InChIKeyDYFCEAWMHFSHMX-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.73
Rot. Bonds5

About 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide (PubChem CID 60508076) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
PubChem CID60508076
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)ccc1N(C)C
InChIInChI=1S/C22H21ClFN3O2S/c1-12-9-15(6-8-18(12)27(3)4)25-22(29)20-13(2)10-19(30-20)26-21(28)16-7-5-14(24)11-17(16)23/h5-11H,1-4H3,(H,25,29)(H,26,28)
InChIKeyDYFCEAWMHFSHMX-UHFFFAOYSA-N
XLogP5.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 55870829
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 55848337
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
N-(1-benzylpyrazol-4-yl)-5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55948739
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[3-(pyridin-2-ylmethoxy)phenyl]thiophene-2-carboxamide
CID 55851405
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(4-chlorophenoxy)ethyl]-3-methylthiophene-2-carboxamide
CID 55729508
2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55789080

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide (CID 60508076) is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)ccc1N(C)C.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is DYFCEAWMHFSHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-12-9-15(6-8-18(12)27(3)4)25-22(29)20-13(2)10-19(30-20)26-21(28)16-7-5-14(24)11-17(16)23/h5-11H,1-4H3,(H,25,29)(H,26,28).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 60508076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).