N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide

C25H23N3O2S — CID 4985663

IUPACN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C25H23N3O2S/c1-13-9-10-17(14(2)11-13)21-12-19(18-7-5-6-8-20(18)27-21)24(30)28-25-22(23(26)29)15(3)16(4)31-25/h5-12H,1-4H3,(H2,26,29)(H,28,30)
InChIKeyDNNAQOANTNFCID-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.55
Rot. Bonds4

About N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide (PubChem CID 4985663) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
PubChem CID4985663
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C25H23N3O2S/c1-13-9-10-17(14(2)11-13)21-12-19(18-7-5-6-8-20(18)27-21)24(30)28-25-22(23(26)29)15(3)16(4)31-25/h5-12H,1-4H3,(H2,26,29)(H,28,30)
InChIKeyDNNAQOANTNFCID-UHFFFAOYSA-N
XLogP5.55
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2-methylphenyl)quinoline-4-carboxamide
CID 4296746
2-(2,4-dimethylphenyl)-N-[2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4178944
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
2-(2,4-dimethylphenyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 1010315
2-(2,4-dimethylphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboxamide
CID 845043
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3707825
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
N-(4-chloro-2-fluorophenyl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 3298781
N-(2,4-dichlorophenyl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4306241
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4605668
2-(2,4-dimethylphenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3129381
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide (CID 4985663) is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c(C)c1.
What is the InChIKey of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The InChIKey is DNNAQOANTNFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-13-9-10-17(14(2)11-13)21-12-19(18-7-5-6-8-20(18)27-21)24(30)28-25-22(23(26)29)15(3)16(4)31-25/h5-12H,1-4H3,(H2,26,29)(H,28,30).
What are the key properties of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4985663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).