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

C24H24N2O3S — CID 18829408

IUPAC3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c3c(sc2n(Cc2cccc4ccccc24)c1=O)CCCC3
InChIInChI=1S/C24H24N2O3S/c1-29-14-13-25-22(27)21-19-11-4-5-12-20(19)30-23(21)26(24(25)28)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10H,4-5,11-15H2,1H3
InChIKeyBXYAUABWCNILCE-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.95
Rot. Bonds5

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

3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 18829408) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID18829408
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c3c(sc2n(Cc2cccc4ccccc24)c1=O)CCCC3
InChIInChI=1S/C24H24N2O3S/c1-29-14-13-25-22(27)21-19-11-4-5-12-20(19)30-23(21)26(24(25)28)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10H,4-5,11-15H2,1H3
InChIKeyBXYAUABWCNILCE-UHFFFAOYSA-N
XLogP3.95
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 18829408) is 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)c2c3c(sc2n(Cc2cccc4ccccc24)c1=O)CCCC3.
What is the InChIKey of 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BXYAUABWCNILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-29-14-13-25-22(27)21-19-11-4-5-12-20(19)30-23(21)26(24(25)28)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10H,4-5,11-15H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 420.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18829408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).