N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide

C14H13ClN4O3S — CID 87019238

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(Cl)s2)c1=O
InChIInChI=1S/C14H13ClN4O3S/c1-2-18-7-9(5-16)13(21)19(14(18)22)8-12(20)17-6-10-3-4-11(15)23-10/h3-4,7H,2,6,8H2,1H3,(H,17,20)
InChIKeyIENUAFQWGXIPAB-UHFFFAOYSA-N
MW352.80 g/mol
LogP0.93
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (PubChem CID 87019238) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
PubChem CID87019238
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(Cl)s2)c1=O
InChIInChI=1S/C14H13ClN4O3S/c1-2-18-7-9(5-16)13(21)19(14(18)22)8-12(20)17-6-10-3-4-11(15)23-10/h3-4,7H,2,6,8H2,1H3,(H,17,20)
InChIKeyIENUAFQWGXIPAB-UHFFFAOYSA-N
XLogP0.93
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (CID 87019238) is N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is CCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(Cl)s2)c1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The InChIKey is IENUAFQWGXIPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-2-18-7-9(5-16)13(21)19(14(18)22)8-12(20)17-6-10-3-4-11(15)23-10/h3-4,7H,2,6,8H2,1H3,(H,17,20).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide has a molecular weight of 352.80 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 87019238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).