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

C22H22ClFN2OS2 — CID 5042781

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1C1CCCC1)CCCC3
InChIInChI=1S/C22H22ClFN2OS2/c23-16-9-5-10-17(24)15(16)12-28-22-25-20-19(14-8-3-4-11-18(14)29-20)21(27)26(22)13-6-1-2-7-13/h5,9-10,13H,1-4,6-8,11-12H2
InChIKeyOHFAVIBFWPPTJL-UHFFFAOYSA-N
MW449.02 g/mol
LogP6.54
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5042781) has the molecular formula C22H22ClFN2OS2 and a molecular weight of 449.02 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5042781
Molecular FormulaC22H22ClFN2OS2
Molecular Weight449.02 g/mol
Exact Mass448.08
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1C1CCCC1)CCCC3
InChIInChI=1S/C22H22ClFN2OS2/c23-16-9-5-10-17(24)15(16)12-28-22-25-20-19(14-8-3-4-11-18(14)29-20)21(27)26(22)13-6-1-2-7-13/h5,9-10,13H,1-4,6-8,11-12H2
InChIKeyOHFAVIBFWPPTJL-UHFFFAOYSA-N
XLogP6.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4694143
10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4516432
2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5223376
N-(2-chlorophenyl)-2-[(11-cyclopentyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2440954
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
CID 135417135
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4237497
11-acetyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50799825
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5042781) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1C1CCCC1)CCCC3.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OHFAVIBFWPPTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2OS2/c23-16-9-5-10-17(24)15(16)12-28-22-25-20-19(14-8-3-4-11-18(14)29-20)21(27)26(22)13-6-1-2-7-13/h5,9-10,13H,1-4,6-8,11-12H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 449.02 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).