N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide

C41H50N4O9S2 — CID 20648350

IUPACN-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)n2c(=O)n(C)n(OC)c2=O)c(OC)c1
InChIInChI=1S/C41H50N4O9S2/c1-6-7-8-9-10-11-12-13-14-17-26-56(50,51)30-24-25-32(33(27-30)53-4)42-39(47)36(44-40(48)43(2)45(54-5)41(44)49)37(46)35-31-18-15-16-19-34(31)55-38(35)28-20-22-29(52-3)23-21-28/h15-16,18-25,27,36H,6-14,17,26H2,1-5H3,(H,42,47)
InChIKeyBOHVBLMIFHOING-UHFFFAOYSA-N
MW807.00 g/mol
LogP7.06
Rot. Bonds21

About N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide

N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide (PubChem CID 20648350) has the molecular formula C41H50N4O9S2 and a molecular weight of 807.00 g/mol. Its IUPAC name is N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide
PubChem CID20648350
Molecular FormulaC41H50N4O9S2
Molecular Weight807.00 g/mol
Exact Mass806.30
IUPAC NameN-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)n2c(=O)n(C)n(OC)c2=O)c(OC)c1
InChIInChI=1S/C41H50N4O9S2/c1-6-7-8-9-10-11-12-13-14-17-26-56(50,51)30-24-25-32(33(27-30)53-4)42-39(47)36(44-40(48)43(2)45(54-5)41(44)49)37(46)35-31-18-15-16-19-34(31)55-38(35)28-20-22-29(52-3)23-21-28/h15-16,18-25,27,36H,6-14,17,26H2,1-5H3,(H,42,47)
InChIKeyBOHVBLMIFHOING-UHFFFAOYSA-N
XLogP7.06
TPSA156.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide 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

ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
CID 54141198
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
CID 20820859
[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 22753336
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
N-(2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907918
N-(2,4-dimethoxyphenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938087
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
1-butylsulfonyl-4-methoxybenzene
CID 12696371
N-(2,4-dimethoxyphenyl)-2-ethylsulfonylbenzamide
CID 7603183
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-benzothiophene-3-carboxamide
CID 3162269

Frequently Asked Questions

What is the IUPAC name of N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide?
The IUPAC name of N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide (CID 20648350) is N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide.
What is the SMILES notation for N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide?
The canonical SMILES for N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)n2c(=O)n(C)n(OC)c2=O)c(OC)c1.
What is the InChIKey of N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide?
The InChIKey is BOHVBLMIFHOING-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O9S2/c1-6-7-8-9-10-11-12-13-14-17-26-56(50,51)30-24-25-32(33(27-30)53-4)42-39(47)36(44-40(48)43(2)45(54-5)41(44)49)37(46)35-31-18-15-16-19-34(31)55-38(35)28-20-22-29(52-3)23-21-28/h15-16,18-25,27,36H,6-14,17,26H2,1-5H3,(H,42,47).
What are the key properties of N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide?
N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide has a molecular weight of 807.00 g/mol, XLogP of 7.06, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecylsulfonyl-2-methoxyphenyl)-2-(1-methoxy-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-3-oxopropanamide is sourced from PubChem (CID 20648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).