ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

C17H22N6O2S2 — CID 2562494

IUPACethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C17H22N6O2S2/c1-2-25-16(24)13-12(11(8-18)14(19)27-13)9-26-17-22-21-15(23(17)20)10-6-4-3-5-7-10/h10H,2-7,9,19-20H2,1H3
InChIKeyBGVRTAKJQFUKCP-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.02
Rot. Bonds6

About ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (PubChem CID 2562494) has the molecular formula C17H22N6O2S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
PubChem CID2562494
Molecular FormulaC17H22N6O2S2
Molecular Weight406.54 g/mol
Exact Mass406.12
IUPAC Nameethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C17H22N6O2S2/c1-2-25-16(24)13-12(11(8-18)14(19)27-13)9-26-17-22-21-15(23(17)20)10-6-4-3-5-7-10/h10H,2-7,9,19-20H2,1H3
InChIKeyBGVRTAKJQFUKCP-UHFFFAOYSA-N
XLogP3.02
TPSA132.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (CID 2562494) is ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N.
What is the InChIKey of ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is BGVRTAKJQFUKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S2/c1-2-25-16(24)13-12(11(8-18)14(19)27-13)9-26-17-22-21-15(23(17)20)10-6-4-3-5-7-10/h10H,2-7,9,19-20H2,1H3.
What are the key properties of ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 406.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 2562494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).