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

C23H26N4O3S2 — CID 5236162

IUPACpropan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S2/c1-14(2)30-22(29)20-17-11-7-8-12-18(17)32-21(20)24-19(28)13-31-23-26-25-15(3)27(23)16-9-5-4-6-10-16/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,24,28)
InChIKeyBLGIFSZDLUYVLL-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.81
Rot. Bonds7

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

propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5236162) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5236162
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Namepropan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S2/c1-14(2)30-22(29)20-17-11-7-8-12-18(17)32-21(20)24-19(28)13-31-23-26-25-15(3)27(23)16-9-5-4-6-10-16/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,24,28)
InChIKeyBLGIFSZDLUYVLL-UHFFFAOYSA-N
XLogP4.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[[2-[(5-methyl-4-phenyl-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

ethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19644245
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
propan-2-yl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19731810
propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17264168
propan-2-yl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17301555
propan-2-yl 2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19727296
propan-2-yl 2-[[2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19724365
propan-2-yl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19733311
propan-2-yl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19732266
ethyl 2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4236955
propan-2-yl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19643601
ethyl 2-[[2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19716053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5236162) is propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)n1-c1ccccc1.
What is the InChIKey of propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BLGIFSZDLUYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-14(2)30-22(29)20-17-11-7-8-12-18(17)32-21(20)24-19(28)13-31-23-26-25-15(3)27(23)16-9-5-4-6-10-16/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,24,28).
What are the key properties of propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5236162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).