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

C17H17N3O4S — CID 18829519

IUPAC2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C17H17N3O4S/c18-13(21)9-20-16-14(11-5-1-2-6-12(11)25-16)15(22)19(17(20)23)8-10-4-3-7-24-10/h3-4,7H,1-2,5-6,8-9H2,(H2,18,21)
InChIKeyQFSOPNCXLWRDEG-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.23
Rot. Bonds4

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

2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 18829519) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 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]acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID18829519
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C17H17N3O4S/c18-13(21)9-20-16-14(11-5-1-2-6-12(11)25-16)15(22)19(17(20)23)8-10-4-3-7-24-10/h3-4,7H,1-2,5-6,8-9H2,(H2,18,21)
InChIKeyQFSOPNCXLWRDEG-UHFFFAOYSA-N
XLogP1.23
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829475
4-(furan-2-ylmethyl)-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 666860
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829702
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
N-carbamoyl-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 42987072
2-(3-amino-5-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 53370085
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 15992948
2-[6-chloro-3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 4614899
2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 42582752
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368

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]acetamide?
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]acetamide (CID 18829519) is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.
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]acetamide?
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]acetamide is NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3.
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]acetamide?
The InChIKey is QFSOPNCXLWRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c18-13(21)9-20-16-14(11-5-1-2-6-12(11)25-16)15(22)19(17(20)23)8-10-4-3-7-24-10/h3-4,7H,1-2,5-6,8-9H2,(H2,18,21).
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]acetamide?
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 359.41 g/mol, XLogP of 1.23, 4 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]acetamide is sourced from PubChem (CID 18829519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).