2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H25FN2O3S2 — CID 18849103

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCC(C)C4)cc1F
InChIInChI=1S/C27H25FN2O3S2/c1-15-4-8-18(9-5-15)30-26(32)24-19-10-6-16(2)12-23(19)35-25(24)29-27(30)34-14-21(31)17-7-11-22(33-3)20(28)13-17/h4-5,7-9,11,13,16H,6,10,12,14H2,1-3H3
InChIKeyNWUIKILQKRONDX-UHFFFAOYSA-N
MW508.64 g/mol
LogP6.00
Rot. Bonds6

About 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18849103) has the molecular formula C27H25FN2O3S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID18849103
Molecular FormulaC27H25FN2O3S2
Molecular Weight508.64 g/mol
Exact Mass508.13
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCC(C)C4)cc1F
InChIInChI=1S/C27H25FN2O3S2/c1-15-4-8-18(9-5-15)30-26(32)24-19-10-6-16(2)12-23(19)35-25(24)29-27(30)34-14-21(31)17-7-11-22(33-3)20(28)13-17/h4-5,7-9,11,13,16H,6,10,12,14H2,1-3H3
InChIKeyNWUIKILQKRONDX-UHFFFAOYSA-N
XLogP6.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849259
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849174
11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849421
11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849511
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849146
2-(2-hydroxypropylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5176578
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3617764
3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4302345
2-[[(7R)-3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18849103) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCC(C)C4)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NWUIKILQKRONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S2/c1-15-4-8-18(9-5-15)30-26(32)24-19-10-6-16(2)12-23(19)35-25(24)29-27(30)34-14-21(31)17-7-11-22(33-3)20(28)13-17/h4-5,7-9,11,13,16H,6,10,12,14H2,1-3H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 508.64 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18849103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).