diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H24N4O7S2 — CID 31830549

IUPACdiethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc1N
InChIInChI=1S/C20H24N4O7S2/c1-5-29-17(26)11-8-22-20(24-15(11)21)32-9-12(25)23-16-13(18(27)30-6-2)10(4)14(33-16)19(28)31-7-3/h8H,5-7,9H2,1-4H3,(H,23,25)(H2,21,22,24)
InChIKeyUJKDUYKNTCLPNP-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.69
Rot. Bonds10

About diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 31830549) has the molecular formula C20H24N4O7S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID31830549
Molecular FormulaC20H24N4O7S2
Molecular Weight496.57 g/mol
Exact Mass496.11
IUPAC Namediethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc1N
InChIInChI=1S/C20H24N4O7S2/c1-5-29-17(26)11-8-22-20(24-15(11)21)32-9-12(25)23-16-13(18(27)30-6-2)10(4)14(33-16)19(28)31-7-3/h8H,5-7,9H2,1-4H3,(H,23,25)(H2,21,22,24)
InChIKeyUJKDUYKNTCLPNP-UHFFFAOYSA-N
XLogP2.69
TPSA159.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 126389583
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
CID 41433376
ethyl 2-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 31830549) is diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc1N.
What is the InChIKey of diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UJKDUYKNTCLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S2/c1-5-29-17(26)11-8-22-20(24-15(11)21)32-9-12(25)23-16-13(18(27)30-6-2)10(4)14(33-16)19(28)31-7-3/h8H,5-7,9H2,1-4H3,(H,23,25)(H2,21,22,24).
What are the key properties of diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 496.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 31830549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).