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

C26H32N2OS2 — CID 5223376

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1
InChIInChI=1S/C26H32N2OS2/c1-26(2,3)18-14-12-17(13-15-18)16-30-25-27-23-22(20-10-6-7-11-21(20)31-23)24(29)28(25)19-8-4-5-9-19/h12-15,19H,4-11,16H2,1-3H3
InChIKeyRGSSOLYWRZPABC-UHFFFAOYSA-N
MW452.69 g/mol
LogP7.04
Rot. Bonds4

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

2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5223376) has the molecular formula C26H32N2OS2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5223376
Molecular FormulaC26H32N2OS2
Molecular Weight452.69 g/mol
Exact Mass452.20
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1
InChIInChI=1S/C26H32N2OS2/c1-26(2,3)18-14-12-17(13-15-18)16-30-25-27-23-22(20-10-6-7-11-21(20)31-23)24(29)28(25)19-8-4-5-9-19/h12-15,19H,4-11,16H2,1-3H3
InChIKeyRGSSOLYWRZPABC-UHFFFAOYSA-N
XLogP7.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4536315
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5018245
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5042781
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4694143
N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4237497
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4272349
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5223376) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RGSSOLYWRZPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS2/c1-26(2,3)18-14-12-17(13-15-18)16-30-25-27-23-22(20-10-6-7-11-21(20)31-23)24(29)28(25)19-8-4-5-9-19/h12-15,19H,4-11,16H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.69 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5223376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).