N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide

C29H27N5O3S2 — CID 131986143

IUPACN-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
SMILESCC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cc(NS(C)(=O)=O)ccc4C)c3c2)cc1
InChIInChI=1S/C29H27N5O3S2/c1-4-5-22(15-29-30-33-34-31-29)21-8-11-24(12-9-21)37-17-20-7-13-28-26(14-20)27(18-38-28)25-16-23(10-6-19(25)2)32-39(3,35)36/h6-14,16,18,22,32H,15,17H2,1-3H3,(H,30,31,33,34)
InChIKeySIOAQUHHCUBBDO-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.69
Rot. Bonds9

About N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide

N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide (PubChem CID 131986143) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
PubChem CID131986143
Molecular FormulaC29H27N5O3S2
Molecular Weight557.70 g/mol
Exact Mass557.16
IUPAC NameN-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
SMILESCC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cc(NS(C)(=O)=O)ccc4C)c3c2)cc1
InChIInChI=1S/C29H27N5O3S2/c1-4-5-22(15-29-30-33-34-31-29)21-8-11-24(12-9-21)37-17-20-7-13-28-26(14-20)27(18-38-28)25-16-23(10-6-19(25)2)32-39(3,35)36/h6-14,16,18,22,32H,15,17H2,1-3H3,(H,30,31,33,34)
InChIKeySIOAQUHHCUBBDO-UHFFFAOYSA-N
XLogP5.69
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
5-[(2S)-2-[4-[[7-fluoro-3-(4-methoxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986136
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
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
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 121271661
5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 158728789
(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986129

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide?
The IUPAC name of 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) is N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide is CC#CC(Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cc(NS(C)(=O)=O)ccc4C)c3c2)cc1.
What is the InChIKey of N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide?
The InChIKey is SIOAQUHHCUBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-4-5-22(15-29-30-33-34-31-29)21-8-11-24(12-9-21)37-17-20-7-13-28-26(14-20)27(18-38-28)25-16-23(10-6-19(25)2)32-39(3,35)36/h6-14,16,18,22,32H,15,17H2,1-3H3,(H,30,31,33,34).
What are the key properties of N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide?
N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide has a molecular weight of 557.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 131986143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).