methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H22N4O3S2 — CID 8970981

IUPACmethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(C)c1C
InChIInChI=1S/C18H22N4O3S2/c1-9-10(2)27-16(14(9)17(24)25-3)19-13(23)8-26-18-21-20-15(11-4-5-11)22(18)12-6-7-12/h11-12H,4-8H2,1-3H3,(H,19,23)
InChIKeyQAENDWLJXPYLGN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8970981) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID8970981
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Namemethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(C)c1C
InChIInChI=1S/C18H22N4O3S2/c1-9-10(2)27-16(14(9)17(24)25-3)19-13(23)8-26-18-21-20-15(11-4-5-11)22(18)12-6-7-12/h11-12H,4-8H2,1-3H3,(H,19,23)
InChIKeyQAENDWLJXPYLGN-UHFFFAOYSA-N
XLogP3.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19726883
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
methyl 2-[[2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19726604
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
ethyl 2-[[2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19726605
methyl 4,5-dimethyl-2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17371752
methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24572125
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 8723958
ethyl 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 8970981) is methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QAENDWLJXPYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-9-10(2)27-16(14(9)17(24)25-3)19-13(23)8-26-18-21-20-15(11-4-5-11)22(18)12-6-7-12/h11-12H,4-8H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8970981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).