2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C19H20N6O4S2 — CID 655194

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N6O4S2/c1-5-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)30-9-13(26)21-17-20-11-7-6-10(29-4)8-12(11)31-17/h6-8H,5,9H2,1-4H3,(H,20,21,26)
InChIKeyMARBKMRZGKOTQL-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.80
Rot. Bonds6

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 655194) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID655194
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N6O4S2/c1-5-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)30-9-13(26)21-17-20-11-7-6-10(29-4)8-12(11)31-17/h6-8H,5,9H2,1-4H3,(H,20,21,26)
InChIKeyMARBKMRZGKOTQL-UHFFFAOYSA-N
XLogP1.80
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 655194) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MARBKMRZGKOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-5-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)30-9-13(26)21-17-20-11-7-6-10(29-4)8-12(11)31-17/h6-8H,5,9H2,1-4H3,(H,20,21,26).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 460.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 655194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).