methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27N5O3S2 — CID 17047469

IUPACmethyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc(CCc3ccccc3)n2N)sc2c1CCCC2
InChIInChI=1S/C23H27N5O3S2/c1-31-22(30)20-16-9-5-6-10-17(16)33-21(20)25-19(29)13-14-32-23-27-26-18(28(23)24)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14,24H2,1H3,(H,25,29)
InChIKeyVLZQQZZGLMTYOD-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.62
Rot. Bonds9

About methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17047469) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17047469
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc(CCc3ccccc3)n2N)sc2c1CCCC2
InChIInChI=1S/C23H27N5O3S2/c1-31-22(30)20-16-9-5-6-10-17(16)33-21(20)25-19(29)13-14-32-23-27-26-18(28(23)24)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14,24H2,1H3,(H,25,29)
InChIKeyVLZQQZZGLMTYOD-UHFFFAOYSA-N
XLogP3.62
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17302991
methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17047433
propan-2-yl 2-[[2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17303017
ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17047164
methyl 2-[3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23832927
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5109478
ethyl 2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17047469) is methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2nnc(CCc3ccccc3)n2N)sc2c1CCCC2.
What is the InChIKey of methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VLZQQZZGLMTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-31-22(30)20-16-9-5-6-10-17(16)33-21(20)25-19(29)13-14-32-23-27-26-18(28(23)24)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14,24H2,1H3,(H,25,29).
What are the key properties of methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.64 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17047469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).