N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

C27H24N4O2S2 — CID 46305295

IUPACN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C27H24N4O2S2/c1-4-24(35-25-14-23(29-17(2)30-25)19-8-6-5-7-9-19)26(32)31-27-21(15-28)22(16-34-27)18-10-12-20(33-3)13-11-18/h5-14,16,24H,4H2,1-3H3,(H,31,32)
InChIKeyIYAYDAGTORWEQH-UHFFFAOYSA-N
MW500.65 g/mol
LogP6.57
Rot. Bonds8

About N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46305295) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46305295
Molecular FormulaC27H24N4O2S2
Molecular Weight500.65 g/mol
Exact Mass500.13
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C27H24N4O2S2/c1-4-24(35-25-14-23(29-17(2)30-25)19-8-6-5-7-9-19)26(32)31-27-21(15-28)22(16-34-27)18-10-12-20(33-3)13-11-18/h5-14,16,24H,4H2,1-3H3,(H,31,32)
InChIKeyIYAYDAGTORWEQH-UHFFFAOYSA-N
XLogP6.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302271
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909983
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305259
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
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
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46305295) is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is IYAYDAGTORWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-4-24(35-25-14-23(29-17(2)30-25)19-8-6-5-7-9-19)26(32)31-27-21(15-28)22(16-34-27)18-10-12-20(33-3)13-11-18/h5-14,16,24H,4H2,1-3H3,(H,31,32).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 500.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46305295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).