2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H30N2O2S2 — CID 4527982

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N2O2S2/c31-23(28-13-17-10-18(14-28)12-19(11-17)15-28)16-33-27-29-25-24(21-8-4-5-9-22(21)34-25)26(32)30(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyBLAJJMZTNOBSEH-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.20
Rot. Bonds5

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4527982) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4527982
Molecular FormulaC28H30N2O2S2
Molecular Weight490.69 g/mol
Exact Mass490.17
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N2O2S2/c31-23(28-13-17-10-18(14-28)12-19(11-17)15-28)16-33-27-29-25-24(21-8-4-5-9-22(21)34-25)26(32)30(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyBLAJJMZTNOBSEH-UHFFFAOYSA-N
XLogP6.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 5123262
N-cyclopropyl-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2595854
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
2-(2,3-dihydroxypropylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066363
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 1039176
propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3301294
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4527982) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BLAJJMZTNOBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c31-23(28-13-17-10-18(14-28)12-19(11-17)15-28)16-33-27-29-25-24(21-8-4-5-9-22(21)34-25)26(32)30(27)20-6-2-1-3-7-20/h1-3,6-7,17-19H,4-5,8-16H2.
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.69 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4527982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).