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

C22H24N4O3S2 — CID 17302991

IUPACmethyl 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
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(CCc3ccccc3)n2C)sc2c1CCC2
InChIInChI=1S/C22H24N4O3S2/c1-26-17(12-11-14-7-4-3-5-8-14)24-25-22(26)30-13-18(27)23-20-19(21(28)29-2)15-9-6-10-16(15)31-20/h3-5,7-8H,6,9-13H2,1-2H3,(H,23,27)
InChIKeyXSXMRGNWMBEWKW-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.67
Rot. Bonds8

About 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

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 (PubChem CID 17302991) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID17302991
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(CCc3ccccc3)n2C)sc2c1CCC2
InChIInChI=1S/C22H24N4O3S2/c1-26-17(12-11-14-7-4-3-5-8-14)24-25-22(26)30-13-18(27)23-20-19(21(28)29-2)15-9-6-10-16(15)31-20/h3-5,7-8H,6,9-13H2,1-2H3,(H,23,27)
InChIKeyXSXMRGNWMBEWKW-UHFFFAOYSA-N
XLogP3.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302636
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
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19632606
methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19638533
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768
methyl 2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19636119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)CSc2nnc(CCc3ccccc3)n2C)sc2c1CCC2.
What is the InChIKey of 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?
The InChIKey is XSXMRGNWMBEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-26-17(12-11-14-7-4-3-5-8-14)24-25-22(26)30-13-18(27)23-20-19(21(28)29-2)15-9-6-10-16(15)31-20/h3-5,7-8H,6,9-13H2,1-2H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 456.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17302991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).