2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H34N2O2S2 — CID 3887398

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2c(C)cc(C(C)(C)C)cc2C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H34N2O2S2/c1-16-13-18(26(3,4)5)14-17(2)20(16)15-31-25-27-23-22(24(29)28(25)11-12-30-6)19-9-7-8-10-21(19)32-23/h13-14H,7-12,15H2,1-6H3
InChIKeyMCQNPGDCFPKOLU-UHFFFAOYSA-N
MW470.70 g/mol
LogP6.19
Rot. Bonds6

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3887398) has the molecular formula C26H34N2O2S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3887398
Molecular FormulaC26H34N2O2S2
Molecular Weight470.70 g/mol
Exact Mass470.21
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2c(C)cc(C(C)(C)C)cc2C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H34N2O2S2/c1-16-13-18(26(3,4)5)14-17(2)20(16)15-31-25-27-23-22(24(29)28(25)11-12-30-6)19-9-7-8-10-21(19)32-23/h13-14H,7-12,15H2,1-6H3
InChIKeyMCQNPGDCFPKOLU-UHFFFAOYSA-N
XLogP6.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7168831
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097848
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5018245
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16566079
5-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pentanenitrile
CID 112773782
11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681500
11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362977

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3887398) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCn1c(SCc2c(C)cc(C(C)(C)C)cc2C)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MCQNPGDCFPKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S2/c1-16-13-18(26(3,4)5)14-17(2)20(16)15-31-25-27-23-22(24(29)28(25)11-12-30-6)19-9-7-8-10-21(19)32-23/h13-14H,7-12,15H2,1-6H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 470.70 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3887398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).