2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

C28H33N3O2S2 — CID 3213105

IUPAC2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c12
InChIInChI=1S/C28H33N3O2S2/c1-15-5-6-22(33-4)21(7-15)29-23(32)14-34-25-24-16(2)17(3)35-26(24)31-27(30-25)28-11-18-8-19(12-28)10-20(9-18)13-28/h5-7,18-20H,8-14H2,1-4H3,(H,29,32)
InChIKeyNSKSEAKMALCHTQ-UHFFFAOYSA-N
MW507.73 g/mol
LogP6.82
Rot. Bonds6

About 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 3213105) has the molecular formula C28H33N3O2S2 and a molecular weight of 507.73 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID3213105
Molecular FormulaC28H33N3O2S2
Molecular Weight507.73 g/mol
Exact Mass507.20
IUPAC Name2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c12
InChIInChI=1S/C28H33N3O2S2/c1-15-5-6-22(33-4)21(7-15)29-23(32)14-34-25-24-16(2)17(3)35-26(24)31-27(30-25)28-11-18-8-19(12-28)10-20(9-18)13-28/h5-7,18-20H,8-14H2,1-4H3,(H,29,32)
InChIKeyNSKSEAKMALCHTQ-UHFFFAOYSA-N
XLogP6.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide with MolForge

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Related Compounds

2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1466870
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 3213103
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3863605
2-(1-adamantylsulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 8512834
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1440726
N-(5-acetamido-2-methoxyphenyl)-2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55571113
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
N-[(2,4-dimethylphenyl)carbamoyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362604
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
N-(2,5-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (CID 3213105) is 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c12.
What is the InChIKey of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is NSKSEAKMALCHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S2/c1-15-5-6-22(33-4)21(7-15)29-23(32)14-34-25-24-16(2)17(3)35-26(24)31-27(30-25)28-11-18-8-19(12-28)10-20(9-18)13-28/h5-7,18-20H,8-14H2,1-4H3,(H,29,32).
What are the key properties of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 507.73 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 3213105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).