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

C21H25N3O3S2 — CID 51113887

IUPAC2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C
InChIInChI=1S/C21H25N3O3S2/c1-7-29(26,27)15-11-9-8-10-14(15)23-18(25)17-12(2)16-13(3)22-20(21(4,5)6)24-19(16)28-17/h8-11H,7H2,1-6H3,(H,23,25)
InChIKeyDTYJJHTUSVIYKE-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.65
Rot. Bonds4

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

2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 51113887) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID51113887
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C
InChIInChI=1S/C21H25N3O3S2/c1-7-29(26,27)15-11-9-8-10-14(15)23-18(25)17-12(2)16-13(3)22-20(21(4,5)6)24-19(16)28-17/h8-11H,7H2,1-6H3,(H,23,25)
InChIKeyDTYJJHTUSVIYKE-UHFFFAOYSA-N
XLogP4.65
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 51113887) is 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CCS(=O)(=O)c1ccccc1NC(=O)c1sc2nc(C(C)(C)C)nc(C)c2c1C.
What is the InChIKey of 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DTYJJHTUSVIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-7-29(26,27)15-11-9-8-10-14(15)23-18(25)17-12(2)16-13(3)22-20(21(4,5)6)24-19(16)28-17/h8-11H,7H2,1-6H3,(H,23,25).
What are the key properties of 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51113887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).