ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H24N6O4S2 — CID 46306587

IUPACethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C18H24N6O4S2/c1-3-28-12(25)8-29-18-23-22-17(20)24(18)9(2)15(27)21-16-13(14(19)26)10-6-4-5-7-11(10)30-16/h9H,3-8H2,1-2H3,(H2,19,26)(H2,20,22)(H,21,27)
InChIKeyYPRFRGWJBXNJHW-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.75
Rot. Bonds8

About ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306587) has the molecular formula C18H24N6O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306587
Molecular FormulaC18H24N6O4S2
Molecular Weight452.56 g/mol
Exact Mass452.13
IUPAC Nameethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C18H24N6O4S2/c1-3-28-12(25)8-29-18-23-22-17(20)24(18)9(2)15(27)21-16-13(14(19)26)10-6-4-5-7-11(10)30-16/h9H,3-8H2,1-2H3,(H2,19,26)(H2,20,22)(H,21,27)
InChIKeyYPRFRGWJBXNJHW-UHFFFAOYSA-N
XLogP1.75
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46306094
methyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305462
ethyl 2-[[2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19716053
ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46306476
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24577893
ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431210
2-[[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2494725
2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7631131
ethyl 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306587) is ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YPRFRGWJBXNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S2/c1-3-28-12(25)8-29-18-23-22-17(20)24(18)9(2)15(27)21-16-13(14(19)26)10-6-4-5-7-11(10)30-16/h9H,3-8H2,1-2H3,(H2,19,26)(H2,20,22)(H,21,27).
What are the key properties of ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 452.56 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).