ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate

C14H18N6O3S3 — CID 41433376

IUPACethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCCSc1nsc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)n1
InChIInChI=1S/C14H18N6O3S3/c1-3-5-24-14-19-13(26-20-14)17-9(21)7-25-12-16-6-8(10(15)18-12)11(22)23-4-2/h6H,3-5,7H2,1-2H3,(H2,15,16,18)(H,17,19,20,21)
InChIKeyTUNHOODWOBIDLV-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.32
Rot. Bonds9

About ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 41433376) has the molecular formula C14H18N6O3S3 and a molecular weight of 414.54 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID41433376
Molecular FormulaC14H18N6O3S3
Molecular Weight414.54 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCCSc1nsc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)n1
InChIInChI=1S/C14H18N6O3S3/c1-3-5-24-14-19-13(26-20-14)17-9(21)7-25-12-16-6-8(10(15)18-12)11(22)23-4-2/h6H,3-5,7H2,1-2H3,(H2,15,16,18)(H,17,19,20,21)
InChIKeyTUNHOODWOBIDLV-UHFFFAOYSA-N
XLogP2.32
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
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
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CID 31830549
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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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-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate (CID 41433376) is ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate is CCCSc1nsc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)n1.
What is the InChIKey of ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is TUNHOODWOBIDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S3/c1-3-5-24-14-19-13(26-20-14)17-9(21)7-25-12-16-6-8(10(15)18-12)11(22)23-4-2/h6H,3-5,7H2,1-2H3,(H2,15,16,18)(H,17,19,20,21).
What are the key properties of ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 41433376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).