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

C18H18N6O3S2 — CID 16607575

IUPACethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3n[nH]c(Cc4cccs4)n3)nc(N)c12
InChIInChI=1S/C18H18N6O3S2/c1-3-26-17(25)13-9(2)27-16-14(13)15(19)20-12(21-16)8-29-18-22-11(23-24-18)7-10-5-4-6-28-10/h4-6H,3,7-8H2,1-2H3,(H2,19,20,21)(H,22,23,24)
InChIKeyDJBMIHNXECOCHL-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.35
Rot. Bonds7

About 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

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 (PubChem CID 16607575) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID16607575
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC Nameethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3n[nH]c(Cc4cccs4)n3)nc(N)c12
InChIInChI=1S/C18H18N6O3S2/c1-3-26-17(25)13-9(2)27-16-14(13)15(19)20-12(21-16)8-29-18-22-11(23-24-18)7-10-5-4-6-28-10/h4-6H,3,7-8H2,1-2H3,(H2,19,20,21)(H,22,23,24)
InChIKeyDJBMIHNXECOCHL-UHFFFAOYSA-N
XLogP3.35
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805243
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-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46675464
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
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
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145414
ethyl 4-amino-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 27096718
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
N-carbamoyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(C)oc2nc(CSc3n[nH]c(Cc4cccs4)n3)nc(N)c12.
What is the InChIKey of 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?
The InChIKey is DJBMIHNXECOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-3-26-17(25)13-9(2)27-16-14(13)15(19)20-12(21-16)8-29-18-22-11(23-24-18)7-10-5-4-6-28-10/h4-6H,3,7-8H2,1-2H3,(H2,19,20,21)(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 430.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16607575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).