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

C24H30N4O3S3 — CID 19721602

IUPACmethyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)n2CC)csc1C
InChIInChI=1S/C24H30N4O3S3/c1-6-15-14(4)32-11-17(15)21-26-27-24(28(21)7-2)33-12-19(29)25-22-20(23(30)31-5)16-9-8-13(3)10-18(16)34-22/h11,13H,6-10,12H2,1-5H3,(H,25,29)
InChIKeyHTUGWXYBESURLL-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.60
Rot. Bonds8

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

methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19721602) has the molecular formula C24H30N4O3S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19721602
Molecular FormulaC24H30N4O3S3
Molecular Weight518.73 g/mol
Exact Mass518.15
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)n2CC)csc1C
InChIInChI=1S/C24H30N4O3S3/c1-6-15-14(4)32-11-17(15)21-26-27-24(28(21)7-2)33-12-19(29)25-22-20(23(30)31-5)16-9-8-13(3)10-18(16)34-22/h11,13H,6-10,12H2,1-5H3,(H,25,29)
InChIKeyHTUGWXYBESURLL-UHFFFAOYSA-N
XLogP5.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19720867
methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19642528
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17300522
methyl 4-ethyl-2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19721607
methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300496
methyl 2-[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17303072
methyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19722732
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17269253
methyl 2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19723004
methyl 2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19723006
methyl 6-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19642981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19721602) is methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)n2CC)csc1C.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HTUGWXYBESURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S3/c1-6-15-14(4)32-11-17(15)21-26-27-24(28(21)7-2)33-12-19(29)25-22-20(23(30)31-5)16-9-8-13(3)10-18(16)34-22/h11,13H,6-10,12H2,1-5H3,(H,25,29).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 518.73 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19721602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).