N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide

C28H25N3OS — CID 4605668

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c(C)c1
InChIInChI=1S/C28H25N3OS/c1-17-12-13-19(18(2)14-17)25-15-22(20-8-6-7-10-24(20)30-25)27(32)31-28-23(16-29)21-9-4-3-5-11-26(21)33-28/h6-8,10,12-15H,3-5,9,11H2,1-2H3,(H,31,32)
InChIKeyXPPKQQRGXHUHFQ-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.97
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide (PubChem CID 4605668) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
PubChem CID4605668
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c(C)c1
InChIInChI=1S/C28H25N3OS/c1-17-12-13-19(18(2)14-17)25-15-22(20-8-6-7-10-24(20)30-25)27(32)31-28-23(16-29)21-9-4-3-5-11-26(21)33-28/h6-8,10,12-15H,3-5,9,11H2,1-2H3,(H,31,32)
InChIKeyXPPKQQRGXHUHFQ-UHFFFAOYSA-N
XLogP6.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19584177
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
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-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
CID 3129357
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
2-(2,4-dimethylphenyl)-N-[2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4178944
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4985663
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 7026803
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide (CID 4605668) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c(C)c1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
The InChIKey is XPPKQQRGXHUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-17-12-13-19(18(2)14-17)25-15-22(20-8-6-7-10-24(20)30-25)27(32)31-28-23(16-29)21-9-4-3-5-11-26(21)33-28/h6-8,10,12-15H,3-5,9,11H2,1-2H3,(H,31,32).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4605668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).