3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H32N2O2S2 — CID 4024448

IUPAC3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC(C)C)CCCC4)cc1C
InChIInChI=1S/C26H32N2O2S2/c1-15(2)10-11-28-25(30)23-19-8-6-7-9-22(19)32-24(23)27-26(28)31-14-21(29)20-13-17(4)16(3)12-18(20)5/h12-13,15H,6-11,14H2,1-5H3
InChIKeySGYGUAAQIAIWBV-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.28
Rot. Bonds7

About 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4024448) has the molecular formula C26H32N2O2S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4024448
Molecular FormulaC26H32N2O2S2
Molecular Weight468.69 g/mol
Exact Mass468.19
IUPAC Name3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC(C)C)CCCC4)cc1C
InChIInChI=1S/C26H32N2O2S2/c1-15(2)10-11-28-25(30)23-19-8-6-7-9-22(19)32-24(23)27-26(28)31-14-21(29)20-13-17(4)16(3)12-18(20)5/h12-13,15H,6-11,14H2,1-5H3
InChIKeySGYGUAAQIAIWBV-UHFFFAOYSA-N
XLogP6.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3635386
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5030570
N-butyl-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4223322
N-(tert-butylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5160434
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5018245
1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide
CID 43018748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3463981
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913
3-(3-methylbutyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3458888
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809710
N-(2-methoxyethylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2651384
methyl 5-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2668023

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4024448) is 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(C)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC(C)C)CCCC4)cc1C.
What is the InChIKey of 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SGYGUAAQIAIWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S2/c1-15(2)10-11-28-25(30)23-19-8-6-7-9-22(19)32-24(23)27-26(28)31-14-21(29)20-13-17(4)16(3)12-18(20)5/h12-13,15H,6-11,14H2,1-5H3.
What are the key properties of 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 468.69 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4024448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).