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

C21H25N3O2S — CID 18228324

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1nc(C)c2c(C)c(C(=O)Nc3cc(C(C)(C)C)ccc3O)sc2n1
InChIInChI=1S/C21H25N3O2S/c1-7-16-22-12(3)17-11(2)18(27-20(17)24-16)19(26)23-14-10-13(21(4,5)6)8-9-15(14)25/h8-10,25H,7H2,1-6H3,(H,23,26)
InChIKeyCYPGXRZWYNTHLS-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.13
Rot. Bonds3

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

N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 18228324) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID18228324
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1nc(C)c2c(C)c(C(=O)Nc3cc(C(C)(C)C)ccc3O)sc2n1
InChIInChI=1S/C21H25N3O2S/c1-7-16-22-12(3)17-11(2)18(27-20(17)24-16)19(26)23-14-10-13(21(4,5)6)8-9-15(14)25/h8-10,25H,7H2,1-6H3,(H,23,26)
InChIKeyCYPGXRZWYNTHLS-UHFFFAOYSA-N
XLogP5.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 18228324) is N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CCc1nc(C)c2c(C)c(C(=O)Nc3cc(C(C)(C)C)ccc3O)sc2n1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CYPGXRZWYNTHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-7-16-22-12(3)17-11(2)18(27-20(17)24-16)19(26)23-14-10-13(21(4,5)6)8-9-15(14)25/h8-10,25H,7H2,1-6H3,(H,23,26).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 18228324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).