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

C21H24N2O3S — CID 155537810

IUPAC1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H24N2O3S/c1-26-14-13-23-20-18(16-9-5-6-10-17(16)27-20)19(24)22(21(23)25)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3
InChIKeyYEKBFFOMQBXXFP-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.99
Rot. Bonds6

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

1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 155537810) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID155537810
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H24N2O3S/c1-26-14-13-23-20-18(16-9-5-6-10-17(16)27-20)19(24)22(21(23)25)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3
InChIKeyYEKBFFOMQBXXFP-UHFFFAOYSA-N
XLogP2.99
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 155537810) is 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YEKBFFOMQBXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-26-14-13-23-20-18(16-9-5-6-10-17(16)27-20)19(24)22(21(23)25)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 384.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155537810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).