N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide

C28H27N3O2S2 — CID 46302271

IUPACN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C28H27N3O2S2/c1-6-24(35-25-13-17(3)21-12-16(2)11-18(4)26(21)30-25)27(32)31-28-22(14-29)23(15-34-28)19-7-9-20(33-5)10-8-19/h7-13,15,24H,6H2,1-5H3,(H,31,32)
InChIKeyMBQHGEQZGZTWDA-UHFFFAOYSA-N
MW501.68 g/mol
LogP7.28
Rot. Bonds7

About N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide (PubChem CID 46302271) has the molecular formula C28H27N3O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
PubChem CID46302271
Molecular FormulaC28H27N3O2S2
Molecular Weight501.68 g/mol
Exact Mass501.15
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C28H27N3O2S2/c1-6-24(35-25-13-17(3)21-12-16(2)11-18(4)26(21)30-25)27(32)31-28-22(14-29)23(15-34-28)19-7-9-20(33-5)10-8-19/h7-13,15,24H,6H2,1-5H3,(H,31,32)
InChIKeyMBQHGEQZGZTWDA-UHFFFAOYSA-N
XLogP7.28
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295
N-(4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302157
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304463
N-(3,5-dimethylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302166
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909983
N-(4-ethylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302158
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 46302421
2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46302269
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
N-[(E)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051173
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide (CID 46302271) is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide is CCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide?
The InChIKey is MBQHGEQZGZTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S2/c1-6-24(35-25-13-17(3)21-12-16(2)11-18(4)26(21)30-25)27(32)31-28-22(14-29)23(15-34-28)19-7-9-20(33-5)10-8-19/h7-13,15,24H,6H2,1-5H3,(H,31,32).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide?
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide has a molecular weight of 501.68 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 46302271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).