N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide

C25H26N4OS — CID 53325842

IUPACN,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1
InChIInChI=1S/C25H26N4OS/c1-16-14-17(2)22-20(15-16)21(23(31-22)24(30)29(3)4)19-8-6-18(7-9-19)10-13-28-25-26-11-5-12-27-25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,27,28)
InChIKeyJITDPABHFPFTJJ-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.33
Rot. Bonds6

About N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide

N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 53325842) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID53325842
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC NameN,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1
InChIInChI=1S/C25H26N4OS/c1-16-14-17(2)22-20(15-16)21(23(31-22)24(30)29(3)4)19-8-6-18(7-9-19)10-13-28-25-26-11-5-12-27-25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,27,28)
InChIKeyJITDPABHFPFTJJ-UHFFFAOYSA-N
XLogP5.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide (CID 53325842) is N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide is Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1.
What is the InChIKey of N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JITDPABHFPFTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-16-14-17(2)22-20(15-16)21(23(31-22)24(30)29(3)4)19-8-6-18(7-9-19)10-13-28-25-26-11-5-12-27-25/h5-9,11-12,14-15H,10,13H2,1-4H3,(H,26,27,28).
What are the key properties of N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide?
N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5,7-tetramethyl-3-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53325842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).