5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole

C28H23ClN4OS — CID 131986297

IUPAC5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C28H23ClN4OS/c1-3-6-21(15-27-30-32-33-31-27)20-9-11-22(12-10-20)34-16-19-13-24-25(17-35-28(24)26(29)14-19)23-8-5-4-7-18(23)2/h4-5,7-14,17,21H,15-16H2,1-2H3,(H,30,31,32,33)/t21-/m0/s1
InChIKeyFADOGGGPIRBGHD-NRFANRHFSA-N
MW499.04 g/mol
LogP6.97
Rot. Bonds7

About 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole

5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole (PubChem CID 131986297) has the molecular formula C28H23ClN4OS and a molecular weight of 499.04 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
PubChem CID131986297
Molecular FormulaC28H23ClN4OS
Molecular Weight499.04 g/mol
Exact Mass498.13
IUPAC Name5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C28H23ClN4OS/c1-3-6-21(15-27-30-32-33-31-27)20-9-11-22(12-10-20)34-16-19-13-24-25(17-35-28(24)26(29)14-19)23-8-5-4-7-18(23)2/h4-5,7-14,17,21H,15-16H2,1-2H3,(H,30,31,32,33)/t21-/m0/s1
InChIKeyFADOGGGPIRBGHD-NRFANRHFSA-N
XLogP6.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986136
N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
CID 131986143
[2-methyl-4-[3-methyl-4-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
CID 131986256
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 159962298
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 162167032
5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 158728789
4-(2-chlorophenyl)-N-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazol-2-amine
CID 25024578

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The IUPAC name of 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole (CID 131986297) is 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole.
What is the SMILES notation for 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The canonical SMILES for 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole is CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1.
What is the InChIKey of 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
The InChIKey is FADOGGGPIRBGHD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23ClN4OS/c1-3-6-21(15-27-30-32-33-31-27)20-9-11-22(12-10-20)34-16-19-13-24-25(17-35-28(24)26(29)14-19)23-8-5-4-7-18(23)2/h4-5,7-14,17,21H,15-16H2,1-2H3,(H,30,31,32,33)/t21-/m0/s1.
What are the key properties of 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole?
5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole has a molecular weight of 499.04 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole is sourced from PubChem (CID 131986297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).