N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C34H33N5O3S2 — CID 137144543

IUPACN-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)nnc2-c2ccccc2O)c(C)c1
InChIInChI=1S/C34H33N5O3S2/c1-21-16-17-26(22(2)18-21)39-31(24-12-6-8-14-27(24)40)37-38-34(39)43-20-29(41)36-33-30(25-13-7-9-15-28(25)44-33)32(42)35-19-23-10-4-3-5-11-23/h3-6,8,10-12,14,16-18,40H,7,9,13,15,19-20H2,1-2H3,(H,35,42)(H,36,41)
InChIKeyKXXZWOIGCDXSJK-UHFFFAOYSA-N
MW623.80 g/mol
LogP6.86
Rot. Bonds9

About N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137144543) has the molecular formula C34H33N5O3S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID137144543
Molecular FormulaC34H33N5O3S2
Molecular Weight623.80 g/mol
Exact Mass623.20
IUPAC NameN-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)nnc2-c2ccccc2O)c(C)c1
InChIInChI=1S/C34H33N5O3S2/c1-21-16-17-26(22(2)18-21)39-31(24-12-6-8-14-27(24)40)37-38-34(39)43-20-29(41)36-33-30(25-13-7-9-15-28(25)44-33)32(42)35-19-23-10-4-3-5-11-23/h3-6,8,10-12,14,16-18,40H,7,9,13,15,19-20H2,1-2H3,(H,35,42)(H,36,41)
InChIKeyKXXZWOIGCDXSJK-UHFFFAOYSA-N
XLogP6.86
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144647
N-benzyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126416810
N-benzyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137071024
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16509656
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2951890
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 137137660
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 4216020
N-(4-chloro-3-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3645753
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 137058655
2-chloro-5-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137071215
N-(3-chloro-2-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3911167

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137144543) is N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)nnc2-c2ccccc2O)c(C)c1.
What is the InChIKey of N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KXXZWOIGCDXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3S2/c1-21-16-17-26(22(2)18-21)39-31(24-12-6-8-14-27(24)40)37-38-34(39)43-20-29(41)36-33-30(25-13-7-9-15-28(25)44-33)32(42)35-19-23-10-4-3-5-11-23/h3-6,8,10-12,14,16-18,40H,7,9,13,15,19-20H2,1-2H3,(H,35,42)(H,36,41).
What are the key properties of N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137144543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).