ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C20H20N6O3S2 — CID 2194584

IUPACethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C#N)c1C
InChIInChI=1S/C20H20N6O3S2/c1-4-26-17(13-6-8-22-9-7-13)24-25-20(26)30-11-15(27)23-18-14(10-21)12(3)16(31-18)19(28)29-5-2/h6-9H,4-5,11H2,1-3H3,(H,23,27)
InChIKeyBXHVHUIFLOJUNW-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.51
Rot. Bonds8

About ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 2194584) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID2194584
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Nameethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C#N)c1C
InChIInChI=1S/C20H20N6O3S2/c1-4-26-17(13-6-8-22-9-7-13)24-25-20(26)30-11-15(27)23-18-14(10-21)12(3)16(31-18)19(28)29-5-2/h6-9H,4-5,11H2,1-3H3,(H,23,27)
InChIKeyBXHVHUIFLOJUNW-UHFFFAOYSA-N
XLogP3.51
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

CID 665178
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CID 1281408
CID 1281408
CID 2948527
CID 2948527
CID 2198264
CID 2198264
CID 1086351
CID 1086351
CID 2044132
CID 2044132
CID 1536919
CID 1536919
CID 2320258
CID 2320258
CID 4853690
CID 4853690
CID 1745903
CID 1745903
CID 2414461
CID 2414461
CID 2457128
CID 2457128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 2194584) is ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is BXHVHUIFLOJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-4-26-17(13-6-8-22-9-7-13)24-25-20(26)30-11-15(27)23-18-14(10-21)12(3)16(31-18)19(28)29-5-2/h6-9H,4-5,11H2,1-3H3,(H,23,27).
What are the key properties of ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2194584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).