2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H16N6O5S3 — CID 18208235

IUPAC2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(N)c(C(=O)CSc2nnc(SCC(N)=O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N6O5S3/c1-24-3-2-19-9(15)8(10(22)16-11(19)23)6(20)4-25-12-17-18-13(27-12)26-5-7(14)21/h2-5,15H2,1H3,(H2,14,21)(H,16,22,23)
InChIKeyXBWCOKKYKBVREJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP-0.83
Rot. Bonds10

About 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18208235) has the molecular formula C13H16N6O5S3 and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID18208235
Molecular FormulaC13H16N6O5S3
Molecular Weight432.51 g/mol
Exact Mass432.03
IUPAC Name2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(N)c(C(=O)CSc2nnc(SCC(N)=O)s2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N6O5S3/c1-24-3-2-19-9(15)8(10(22)16-11(19)23)6(20)4-25-12-17-18-13(27-12)26-5-7(14)21/h2-5,15H2,1H3,(H2,14,21)(H,16,22,23)
InChIKeyXBWCOKKYKBVREJ-UHFFFAOYSA-N
XLogP-0.83
TPSA176.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18208235) is 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COCCn1c(N)c(C(=O)CSc2nnc(SCC(N)=O)s2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XBWCOKKYKBVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5S3/c1-24-3-2-19-9(15)8(10(22)16-11(19)23)6(20)4-25-12-17-18-13(27-12)26-5-7(14)21/h2-5,15H2,1H3,(H2,14,21)(H,16,22,23).
What are the key properties of 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of -0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18208235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).