methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H22N4O3S3 — CID 19718434

IUPACmethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2C)cs1
InChIInChI=1S/C20H22N4O3S3/c1-4-12-8-11(9-28-12)17-22-23-20(24(17)2)29-10-15(25)21-18-16(19(26)27-3)13-6-5-7-14(13)30-18/h8-9H,4-7,10H2,1-3H3,(H,21,25)
InChIKeyGLIWMCBOOWDPOP-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.17
Rot. Bonds7

About methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19718434) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19718434
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC Namemethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2C)cs1
InChIInChI=1S/C20H22N4O3S3/c1-4-12-8-11(9-28-12)17-22-23-20(24(17)2)29-10-15(25)21-18-16(19(26)27-3)13-6-5-7-14(13)30-18/h8-9H,4-7,10H2,1-3H3,(H,21,25)
InChIKeyGLIWMCBOOWDPOP-UHFFFAOYSA-N
XLogP4.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19719188
methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19717587
methyl 2-[[2-[[4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19719966
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
methyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19719345
methyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19726063
ethyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19719340
methyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725419
methyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19642427
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19729598
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19732161
methyl 2-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17302161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19718434) is methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2C)cs1.
What is the InChIKey of methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GLIWMCBOOWDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-4-12-8-11(9-28-12)17-22-23-20(24(17)2)29-10-15(25)21-18-16(19(26)27-3)13-6-5-7-14(13)30-18/h8-9H,4-7,10H2,1-3H3,(H,21,25).
What are the key properties of methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19718434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).