propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate

C28H25N3O3S — CID 3356938

IUPACpropan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c2C)cc1
InChIInChI=1S/C28H25N3O3S/c1-15(2)34-28(33)25-17(4)21(14-29)27(35-25)31-26(32)23-18(5)24(19-12-10-16(3)11-13-19)30-22-9-7-6-8-20(22)23/h6-13,15H,1-5H3,(H,31,32)
InChIKeyKIQUUDOHHPEXPF-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.58
Rot. Bonds5

About propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate

propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 3356938) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID3356938
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Namepropan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c2C)cc1
InChIInChI=1S/C28H25N3O3S/c1-15(2)34-28(33)25-17(4)21(14-29)27(35-25)31-26(32)23-18(5)24(19-12-10-16(3)11-13-19)30-22-9-7-6-8-20(22)23/h6-13,15H,1-5H3,(H,31,32)
InChIKeyKIQUUDOHHPEXPF-UHFFFAOYSA-N
XLogP6.58
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5081023
3-methyl-2-(4-methylphenyl)-N-naphthalen-2-ylquinoline-4-carboxamide
CID 4642101
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3490235
3-methyl-2-(4-methylphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4292288
methyl 5-(dimethylcarbamoyl)-2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 3582535
methyl 4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4536194
4-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoic acid
CID 3395284
dipropan-2-yl 5-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4608754
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4148218
ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 4054402
N-(4-acetylphenyl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 1312279

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (CID 3356938) is propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c2C)cc1.
What is the InChIKey of propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is KIQUUDOHHPEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-15(2)34-28(33)25-17(4)21(14-29)27(35-25)31-26(32)23-18(5)24(19-12-10-16(3)11-13-19)30-22-9-7-6-8-20(22)23/h6-13,15H,1-5H3,(H,31,32).
What are the key properties of propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3356938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).