N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C25H26N4OS — CID 18281889

IUPACN-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)/N=c3\ccccn3Cc3ccccc3)c(C)c12
InChIInChI=1S/C25H26N4OS/c1-16-20-17(2)26-24(25(3,4)5)28-23(20)31-21(16)22(30)27-19-13-9-10-14-29(19)15-18-11-7-6-8-12-18/h6-14H,15H2,1-5H3/b27-19+
InChIKeyUTIJLHDLJFXWEP-ZXVVBBHZSA-N
MW430.58 g/mol
LogP5.20
Rot. Bonds3

About N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 18281889) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID18281889
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC NameN-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)/N=c3\ccccn3Cc3ccccc3)c(C)c12
InChIInChI=1S/C25H26N4OS/c1-16-20-17(2)26-24(25(3,4)5)28-23(20)31-21(16)22(30)27-19-13-9-10-14-29(19)15-18-11-7-6-8-12-18/h6-14H,15H2,1-5H3/b27-19+
InChIKeyUTIJLHDLJFXWEP-ZXVVBBHZSA-N
XLogP5.20
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 18281889) is N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)/N=c3\ccccn3Cc3ccccc3)c(C)c12.
What is the InChIKey of N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UTIJLHDLJFXWEP-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-16-20-17(2)26-24(25(3,4)5)28-23(20)31-21(16)22(30)27-19-13-9-10-14-29(19)15-18-11-7-6-8-12-18/h6-14H,15H2,1-5H3/b27-19+.
What are the key properties of N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-pyridinylidene)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 18281889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).