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

C14H19N5O3S2 — CID 2998932

IUPACethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(CC)c1C
InChIInChI=1S/C14H19N5O3S2/c1-4-8-7(3)10(12(21)22-5-2)11(24-8)16-9(20)6-23-14-17-13(15)18-19-14/h4-6H2,1-3H3,(H,16,20)(H3,15,17,18,19)
InChIKeyNVMWOPFYNRPZMI-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.23
Rot. Bonds7

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

ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 2998932) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID2998932
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(CC)c1C
InChIInChI=1S/C14H19N5O3S2/c1-4-8-7(3)10(12(21)22-5-2)11(24-8)16-9(20)6-23-14-17-13(15)18-19-14/h4-6H2,1-3H3,(H,16,20)(H3,15,17,18,19)
InChIKeyNVMWOPFYNRPZMI-UHFFFAOYSA-N
XLogP2.23
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 2998932) is ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(CC)c1C.
What is the InChIKey of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is NVMWOPFYNRPZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-4-8-7(3)10(12(21)22-5-2)11(24-8)16-9(20)6-23-14-17-13(15)18-19-14/h4-6H2,1-3H3,(H,16,20)(H3,15,17,18,19).
What are the key properties of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2998932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).