ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H18N4O3S — CID 1249064

IUPACethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N
InChIInChI=1S/C17H18N4O3S/c1-2-24-16(23)12-9-19-17(20-15(12)18)25-10-14(22)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyYKACCODCGDGSIL-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1249064) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1249064
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N
InChIInChI=1S/C17H18N4O3S/c1-2-24-16(23)12-9-19-17(20-15(12)18)25-10-14(22)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyYKACCODCGDGSIL-UHFFFAOYSA-N
XLogP1.92
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-amino-2-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 2067268
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580
Ethyl 4-amino-2-[(2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl)sulfanyl]pyrimidine-5-carboxylate
CID 3140425
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672
Ethyl 4-amino-2-{[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyrimidine-5-carboxylate
CID 2950425
ethyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 172433300
Ethyl 4-amino-2-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 1258523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1249064) is ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is YKACCODCGDGSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-24-16(23)12-9-19-17(20-15(12)18)25-10-14(22)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1249064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).