ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate

C14H15N3O5S — CID 2821959

IUPACethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O5S/c1-3-22-13(20)15-11(18)10-8-17(7-9-5-4-6-23-9)14(21)16(2)12(10)19/h4-6,8H,3,7H2,1-2H3,(H,15,18,20)
InChIKeyJVCHXJZGOHDWJK-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.54
Rot. Bonds4

About ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate

ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate (PubChem CID 2821959) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
PubChem CID2821959
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Nameethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O5S/c1-3-22-13(20)15-11(18)10-8-17(7-9-5-4-6-23-9)14(21)16(2)12(10)19/h4-6,8H,3,7H2,1-2H3,(H,15,18,20)
InChIKeyJVCHXJZGOHDWJK-UHFFFAOYSA-N
XLogP0.54
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate
CID 2821957
Ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3842192
ethyl (Z)-2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2822009
2,4-Dioxo-3-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 71778749
1-[N-(2-thienylmethyl)carbamoyl]-5-fluorouracil
CID 20525063
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 121026185
ethyl 1-{(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)tetrahydropyrimidin-5(2H)-ylidene]methyl}piperidine-4-carboxylate
CID 1331062
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
CID 2821936
5-Methyl-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
CID 54395692
1-(Thiophen-2-ylmethyl)pyrimidine-2,4-dione
CID 63812370
1-[(2,4-Dioxopyrimidin-1-yl)-thiophen-2-ylmethyl]pyrimidine-2,4-dione
CID 69571501
1-(2-Hydroxyethoxymethyl)-5-methyl-6-thiophen-2-ylpyrimidine-2,4-dione
CID 159100140

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate (CID 2821959) is ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(C)c1=O.
What is the InChIKey of ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The InChIKey is JVCHXJZGOHDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-3-22-13(20)15-11(18)10-8-17(7-9-5-4-6-23-9)14(21)16(2)12(10)19/h4-6,8H,3,7H2,1-2H3,(H,15,18,20).
What are the key properties of ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate has a molecular weight of 337.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 2821959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).