ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H27N5O3S2 — CID 4125054

IUPACethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2
InChIInChI=1S/C25H27N5O3S2/c1-3-30-22(17-13-26-18-11-7-5-9-15(17)18)28-29-25(30)34-14-20(31)27-23-21(24(32)33-4-2)16-10-6-8-12-19(16)35-23/h5,7,9,11,13,26H,3-4,6,8,10,12,14H2,1-2H3,(H,27,31)
InChIKeyVQWHFTVRVUGZBL-UHFFFAOYSA-N
MW509.66 g/mol
LogP5.29
Rot. Bonds8

About ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4125054) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4125054
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2
InChIInChI=1S/C25H27N5O3S2/c1-3-30-22(17-13-26-18-11-7-5-9-15(17)18)28-29-25(30)34-14-20(31)27-23-21(24(32)33-4-2)16-10-6-8-12-19(16)35-23/h5,7,9,11,13,26H,3-4,6,8,10,12,14H2,1-2H3,(H,27,31)
InChIKeyVQWHFTVRVUGZBL-UHFFFAOYSA-N
XLogP5.29
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 142471945
methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16279007
2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl]ethyl 1H-indole-3-carboxylate
CID 145989695
methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2421602
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
ethyl 2-{[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238419
ethyl 2-{[({4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238937
ethyl 2-[[2-[[(5E)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4427439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4125054) is ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VQWHFTVRVUGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-3-30-22(17-13-26-18-11-7-5-9-15(17)18)28-29-25(30)34-14-20(31)27-23-21(24(32)33-4-2)16-10-6-8-12-19(16)35-23/h5,7,9,11,13,26H,3-4,6,8,10,12,14H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 509.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4125054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).