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

C27H31N3O2S2 — CID 3213103

IUPAC2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C27H31N3O2S2/c1-15-16(2)34-25-23(15)24(33-14-22(31)28-20-5-4-6-21(10-20)32-3)29-26(30-25)27-11-17-7-18(12-27)9-19(8-17)13-27/h4-6,10,17-19H,7-9,11-14H2,1-3H3,(H,28,31)
InChIKeyGPVFVILMWQZIIX-UHFFFAOYSA-N
MW493.70 g/mol
LogP6.52
Rot. Bonds6

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

2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 3213103) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID3213103
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C27H31N3O2S2/c1-15-16(2)34-25-23(15)24(33-14-22(31)28-20-5-4-6-21(10-20)32-3)29-26(30-25)27-11-17-7-18(12-27)9-19(8-17)13-27/h4-6,10,17-19H,7-9,11-14H2,1-3H3,(H,28,31)
InChIKeyGPVFVILMWQZIIX-UHFFFAOYSA-N
XLogP6.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 3213103) is 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)nc3sc(C)c(C)c23)c1.
What is the InChIKey of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is GPVFVILMWQZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-15-16(2)34-25-23(15)24(33-14-22(31)28-20-5-4-6-21(10-20)32-3)29-26(30-25)27-11-17-7-18(12-27)9-19(8-17)13-27/h4-6,10,17-19H,7-9,11-14H2,1-3H3,(H,28,31).
What are the key properties of 2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 493.70 g/mol, XLogP of 6.52, 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3213103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).