1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C20H21FN2O3S — CID 18829412

IUPAC1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c3c(sc2n(Cc2ccccc2F)c1=O)CCCC3
InChIInChI=1S/C20H21FN2O3S/c1-26-11-10-22-18(24)17-14-7-3-5-9-16(14)27-19(17)23(20(22)25)12-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-12H2,1H3
InChIKeyFMBLSURKGMZUNL-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.94
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 18829412) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID18829412
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c3c(sc2n(Cc2ccccc2F)c1=O)CCCC3
InChIInChI=1S/C20H21FN2O3S/c1-26-11-10-22-18(24)17-14-7-3-5-9-16(14)27-19(17)23(20(22)25)12-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-12H2,1H3
InChIKeyFMBLSURKGMZUNL-UHFFFAOYSA-N
XLogP2.94
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829408
11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15988024
3-(2-methoxyethyl)-1-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829428
3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829425
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829584
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829366
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829702
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46258610
4-benzyl-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2028127

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 18829412) is 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)c2c3c(sc2n(Cc2ccccc2F)c1=O)CCCC3.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FMBLSURKGMZUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-26-11-10-22-18(24)17-14-7-3-5-9-16(14)27-19(17)23(20(22)25)12-13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-12H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 388.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18829412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).