N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide

C27H26N2O2S2 — CID 25409724

IUPACN-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H26N2O2S2/c1-18-9-12-21(13-10-18)25(26(30)28-17-22-6-4-14-32-22)29(27(31)24-7-5-15-33-24)23-16-19(2)8-11-20(23)3/h4-16,25H,17H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyAOGYOZPEPCFGFG-VWLOTQADSA-N
MW474.65 g/mol
LogP6.44
Rot. Bonds7

About N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide

N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 25409724) has the molecular formula C27H26N2O2S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide
PubChem CID25409724
Molecular FormulaC27H26N2O2S2
Molecular Weight474.65 g/mol
Exact Mass474.14
IUPAC NameN-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H26N2O2S2/c1-18-9-12-21(13-10-18)25(26(30)28-17-22-6-4-14-32-22)29(27(31)24-7-5-15-33-24)23-16-19(2)8-11-20(23)3/h4-16,25H,17H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyAOGYOZPEPCFGFG-VWLOTQADSA-N
XLogP6.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide (CID 25409724) is N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide is Cc1ccc([C@@H](C(=O)NCc2cccs2)N(C(=O)c2cccs2)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is AOGYOZPEPCFGFG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O2S2/c1-18-9-12-21(13-10-18)25(26(30)28-17-22-6-4-14-32-22)29(27(31)24-7-5-15-33-24)23-16-19(2)8-11-20(23)3/h4-16,25H,17H2,1-3H3,(H,28,30)/t25-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide?
N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25409724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).