2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide

C26H35N3OS2 — CID 3213118

IUPAC2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3
InChIInChI=1S/C26H35N3OS2/c1-3-29(4-2)21(30)15-31-23-22-19-7-5-6-8-20(19)32-24(22)28-25(27-23)26-12-16-9-17(13-26)11-18(10-16)14-26/h16-18H,3-15H2,1-2H3
InChIKeyXVNZCSATQYEUHA-UHFFFAOYSA-N
MW469.72 g/mol
LogP6.00
Rot. Bonds6

About 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide

2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 3213118) has the molecular formula C26H35N3OS2 and a molecular weight of 469.72 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID3213118
Molecular FormulaC26H35N3OS2
Molecular Weight469.72 g/mol
Exact Mass469.22
IUPAC Name2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3
InChIInChI=1S/C26H35N3OS2/c1-3-29(4-2)21(30)15-31-23-22-19-7-5-6-8-20(19)32-24(22)28-25(27-23)26-12-16-9-17(13-26)11-18(10-16)14-26/h16-18H,3-15H2,1-2H3
InChIKeyXVNZCSATQYEUHA-UHFFFAOYSA-N
XLogP6.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

N-ethyl-2-[ethyl-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]acetamide
CID 8577841
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
CID 1466738
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7042413
2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 3192255
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2475650
N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610809
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
N,N-diethyl-2-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetamide
CID 133461972
N-benzyl-N-ethyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059286
N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7169002
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide (CID 3213118) is 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is XVNZCSATQYEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS2/c1-3-29(4-2)21(30)15-31-23-22-19-7-5-6-8-20(19)32-24(22)28-25(27-23)26-12-16-9-17(13-26)11-18(10-16)14-26/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide?
2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 469.72 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 3213118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).