N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide

C25H22N2O2S2 — CID 1377411

IUPACN-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C25H22N2O2S2/c1-16-13-18(7-9-20(16)26-24(28)22-5-3-11-30-22)15-19-8-10-21(17(2)14-19)27-25(29)23-6-4-12-31-23/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDJZVKXZUNBYXNG-UHFFFAOYSA-N
MW446.60 g/mol
LogP6.52
Rot. Bonds6

About N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide

N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 1377411) has the molecular formula C25H22N2O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID1377411
Molecular FormulaC25H22N2O2S2
Molecular Weight446.60 g/mol
Exact Mass446.11
IUPAC NameN-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C25H22N2O2S2/c1-16-13-18(7-9-20(16)26-24(28)22-5-3-11-30-22)15-19-8-10-21(17(2)14-19)27-25(29)23-6-4-12-31-23/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyDJZVKXZUNBYXNG-UHFFFAOYSA-N
XLogP6.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide (CID 1377411) is N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide is Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DJZVKXZUNBYXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S2/c1-16-13-18(7-9-20(16)26-24(28)22-5-3-11-30-22)15-19-8-10-21(17(2)14-19)27-25(29)23-6-4-12-31-23/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide?
N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).