2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide

C23H21N3O4S — CID 2219625

IUPAC2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
SMILESO=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIInChI=1S/C23H21N3O4S/c27-19(24-15-7-2-1-3-8-15)14-26-22-20(17-10-4-5-11-18(17)31-22)21(28)25(23(26)29)13-16-9-6-12-30-16/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,27)
InChIKeyRAWBARHBQFLFQG-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide

2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide (PubChem CID 2219625) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
PubChem CID2219625
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
SMILESO=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIInChI=1S/C23H21N3O4S/c27-19(24-15-7-2-1-3-8-15)14-26-22-20(17-10-4-5-11-18(17)31-22)21(28)25(23(26)29)13-16-9-6-12-30-16/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,27)
InChIKeyRAWBARHBQFLFQG-UHFFFAOYSA-N
XLogP3.38
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide (CID 2219625) is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide is O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The InChIKey is RAWBARHBQFLFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-19(24-15-7-2-1-3-8-15)14-26-22-20(17-10-4-5-11-18(17)31-22)21(28)25(23(26)29)13-16-9-6-12-30-16/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,27).
What are the key properties of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide has a molecular weight of 435.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 2219625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).