2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C18H16N6O4S2 — CID 22581332

IUPAC2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C18H16N6O4S2/c1-9-7-30-17(19-9)20-11(25)8-29-15-12-14(23(2)18(27)24(3)16(12)26)21-13(22-15)10-5-4-6-28-10/h4-7H,8H2,1-3H3,(H,19,20,25)
InChIKeyYSQKWWMIBWZUIO-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.78
Rot. Bonds5

About 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 22581332) has the molecular formula C18H16N6O4S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID22581332
Molecular FormulaC18H16N6O4S2
Molecular Weight444.50 g/mol
Exact Mass444.07
IUPAC Name2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C18H16N6O4S2/c1-9-7-30-17(19-9)20-11(25)8-29-15-12-14(23(2)18(27)24(3)16(12)26)21-13(22-15)10-5-4-6-28-10/h4-7H,8H2,1-3H3,(H,19,20,25)
InChIKeyYSQKWWMIBWZUIO-UHFFFAOYSA-N
XLogP1.78
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 22581332) is 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)n1.
What is the InChIKey of 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is YSQKWWMIBWZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S2/c1-9-7-30-17(19-9)20-11(25)8-29-15-12-14(23(2)18(27)24(3)16(12)26)21-13(22-15)10-5-4-6-28-10/h4-7H,8H2,1-3H3,(H,19,20,25).
What are the key properties of 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 444.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(furan-2-yl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 22581332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).