ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate

C23H27N5O5S — CID 46391004

IUPACethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O
InChIInChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-7-8-13-26)28(23(27)32)14-17(29)24-16-10-6-5-9-15(16)21(31)33-4-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,24,29)
InChIKeyXXVXJNSVVGJQOJ-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.45
Rot. Bonds8

About ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate

ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate (PubChem CID 46391004) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
PubChem CID46391004
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Nameethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O
InChIInChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-7-8-13-26)28(23(27)32)14-17(29)24-16-10-6-5-9-15(16)21(31)33-4-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,24,29)
InChIKeyXXVXJNSVVGJQOJ-UHFFFAOYSA-N
XLogP2.45
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate (CID 46391004) is ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate is CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The InChIKey is XXVXJNSVVGJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-7-8-13-26)28(23(27)32)14-17(29)24-16-10-6-5-9-15(16)21(31)33-4-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate has a molecular weight of 485.57 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 46391004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).