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

C22H26N4O2S — CID 46550672

IUPACN-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1C
InChIInChI=1S/C22H26N4O2S/c1-11-10-15(8-9-16(11)24-14(4)27)25-19(28)18-12(2)17-13(3)23-21(22(5,6)7)26-20(17)29-18/h8-10H,1-7H3,(H,24,27)(H,25,28)
InChIKeyHXVZYFSXXJRVMS-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.12
Rot. Bonds3

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

N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46550672) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46550672
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1C
InChIInChI=1S/C22H26N4O2S/c1-11-10-15(8-9-16(11)24-14(4)27)25-19(28)18-12(2)17-13(3)23-21(22(5,6)7)26-20(17)29-18/h8-10H,1-7H3,(H,24,27)(H,25,28)
InChIKeyHXVZYFSXXJRVMS-UHFFFAOYSA-N
XLogP5.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46550672) is N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1C.
What is the InChIKey of N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HXVZYFSXXJRVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-11-10-15(8-9-16(11)24-14(4)27)25-19(28)18-12(2)17-13(3)23-21(22(5,6)7)26-20(17)29-18/h8-10H,1-7H3,(H,24,27)(H,25,28).
What are the key properties of N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-methylphenyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46550672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).