N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide

C34H31N3OS — CID 3708581

IUPACN-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1
InChIInChI=1S/C34H31N3OS/c1-21(2)17-23-9-11-26(12-10-23)32-18-28(27-7-5-6-8-31(27)36-32)33(38)37-34-29(19-35)30(20-39-34)25-15-13-24(14-16-25)22(3)4/h5-16,18,20-22H,17H2,1-4H3,(H,37,38)
InChIKeyUUOMHRXZTSIYQS-UHFFFAOYSA-N
MW529.71 g/mol
LogP9.08
Rot. Bonds7

About N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide

N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide (PubChem CID 3708581) has the molecular formula C34H31N3OS and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
PubChem CID3708581
Molecular FormulaC34H31N3OS
Molecular Weight529.71 g/mol
Exact Mass529.22
IUPAC NameN-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1
InChIInChI=1S/C34H31N3OS/c1-21(2)17-23-9-11-26(12-10-23)32-18-28(27-7-5-6-8-31(27)36-32)33(38)37-34-29(19-35)30(20-39-34)25-15-13-24(14-16-25)22(3)4/h5-16,18,20-22H,17H2,1-4H3,(H,37,38)
InChIKeyUUOMHRXZTSIYQS-UHFFFAOYSA-N
XLogP9.08
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide with MolForge

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Related Compounds

propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 4601635
2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
CID 2759386
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4198104
2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3361056
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
N-cyclododecyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 4287408
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide (CID 3708581) is N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide is CC(C)Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide?
The InChIKey is UUOMHRXZTSIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3OS/c1-21(2)17-23-9-11-26(12-10-23)32-18-28(27-7-5-6-8-31(27)36-32)33(38)37-34-29(19-35)30(20-39-34)25-15-13-24(14-16-25)22(3)4/h5-16,18,20-22H,17H2,1-4H3,(H,37,38).
What are the key properties of N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide?
N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-propan-2-ylphenyl)thiophen-2-yl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 3708581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).