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

C18H16ClFN2OS2 — CID 4600248

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(SCc4c(F)cccc4Cl)[nH]c(=O)c23)C1
InChIInChI=1S/C18H16ClFN2OS2/c1-9-5-6-10-14(7-9)25-17-15(10)16(23)21-18(22-17)24-8-11-12(19)3-2-4-13(11)20/h2-4,9H,5-8H2,1H3,(H,21,22,23)
InChIKeyKYVFWIBMFKAMDC-UHFFFAOYSA-N
MW394.92 g/mol
LogP5.19
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4600248) has the molecular formula C18H16ClFN2OS2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4600248
Molecular FormulaC18H16ClFN2OS2
Molecular Weight394.92 g/mol
Exact Mass394.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(SCc4c(F)cccc4Cl)[nH]c(=O)c23)C1
InChIInChI=1S/C18H16ClFN2OS2/c1-9-5-6-10-14(7-9)25-17-15(10)16(23)21-18(22-17)24-8-11-12(19)3-2-4-13(11)20/h2-4,9H,5-8H2,1H3,(H,21,22,23)
InChIKeyKYVFWIBMFKAMDC-UHFFFAOYSA-N
XLogP5.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
7-methyl-2-(3-phenylpropylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411334
methyl 4-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8783821
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913
7-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914753
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28525610
(7R)-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391272
7-methyl-2-[3-(4-methylphenoxy)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44639685
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4600248) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(SCc4c(F)cccc4Cl)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KYVFWIBMFKAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2OS2/c1-9-5-6-10-14(7-9)25-17-15(10)16(23)21-18(22-17)24-8-11-12(19)3-2-4-13(11)20/h2-4,9H,5-8H2,1H3,(H,21,22,23).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.92 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4600248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).