2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

C20H21N3O3S — CID 1244474

IUPAC2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H21N3O3S/c21-16(24)12-23-19-17(14-8-4-5-9-15(14)27-19)18(25)22(20(23)26)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H2,21,24)
InChIKeyIQWRCUUKALKJOD-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.83
Rot. Bonds5

About 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 1244474) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID1244474
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H21N3O3S/c21-16(24)12-23-19-17(14-8-4-5-9-15(14)27-19)18(25)22(20(23)26)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H2,21,24)
InChIKeyIQWRCUUKALKJOD-UHFFFAOYSA-N
XLogP1.83
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (CID 1244474) is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is IQWRCUUKALKJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c21-16(24)12-23-19-17(14-8-4-5-9-15(14)27-19)18(25)22(20(23)26)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H2,21,24).
What are the key properties of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 1244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).