ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C15H17N5O3S3 — CID 46805243

IUPACethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(SCC)s3)nc(N)c12
InChIInChI=1S/C15H17N5O3S3/c1-4-22-13(21)9-7(3)23-12-10(9)11(16)17-8(18-12)6-25-15-20-19-14(26-15)24-5-2/h4-6H2,1-3H3,(H2,16,17,18)
InChIKeyQFDCUZKLOFOKRF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.55
Rot. Bonds7

About ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 46805243) has the molecular formula C15H17N5O3S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID46805243
Molecular FormulaC15H17N5O3S3
Molecular Weight411.53 g/mol
Exact Mass411.05
IUPAC Nameethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(SCC)s3)nc(N)c12
InChIInChI=1S/C15H17N5O3S3/c1-4-22-13(21)9-7(3)23-12-10(9)11(16)17-8(18-12)6-25-15-20-19-14(26-15)24-5-2/h4-6H2,1-3H3,(H2,16,17,18)
InChIKeyQFDCUZKLOFOKRF-UHFFFAOYSA-N
XLogP3.55
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46675464
ethyl 4-amino-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 27096718
ethyl 4-amino-6-methyl-2-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 51174013
ethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16607575
ethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 42022518
ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 55492939
ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 16601859
ethyl 4-amino-2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 41434290
ethyl 4-amino-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805833
ethyl 4-amino-6-methyl-2-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16592702
ethyl 4-amino-2-[(3,5-dimethoxy-4-methylbenzoyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30036376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 46805243) is ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CSc3nnc(SCC)s3)nc(N)c12.
What is the InChIKey of ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QFDCUZKLOFOKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S3/c1-4-22-13(21)9-7(3)23-12-10(9)11(16)17-8(18-12)6-25-15-20-19-14(26-15)24-5-2/h4-6H2,1-3H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 46805243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).