N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide

C23H19ClF3N3O4S — CID 66638264

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C23H19ClF3N3O4S/c1-12-11-35-22(29-20(31)14-5-7-17(33-2)18(9-14)34-3)19(12)21(32)30-28-10-13-4-6-16(24)15(8-13)23(25,26)27/h4-11H,1-3H3,(H,29,31)(H,30,32)
InChIKeyKEIFEZIFSRZKGH-UHFFFAOYSA-N
MW525.94 g/mol
LogP5.76
Rot. Bonds7

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 66638264) has the molecular formula C23H19ClF3N3O4S and a molecular weight of 525.94 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
PubChem CID66638264
Molecular FormulaC23H19ClF3N3O4S
Molecular Weight525.94 g/mol
Exact Mass525.07
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C23H19ClF3N3O4S/c1-12-11-35-22(29-20(31)14-5-7-17(33-2)18(9-14)34-3)19(12)21(32)30-28-10-13-4-6-16(24)15(8-13)23(25,26)27/h4-11H,1-3H3,(H,29,31)(H,30,32)
InChIKeyKEIFEZIFSRZKGH-UHFFFAOYSA-N
XLogP5.76
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-N-[(3,4-dimethylphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66638055
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide
CID 23108237
2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71727127
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 71726501
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 66640736
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide (CID 66638264) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide is COc1ccc(C(=O)Nc2scc(C)c2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is KEIFEZIFSRZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S/c1-12-11-35-22(29-20(31)14-5-7-17(33-2)18(9-14)34-3)19(12)21(32)30-28-10-13-4-6-16(24)15(8-13)23(25,26)27/h4-11H,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 525.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 66638264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).