N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide

C29H36N2O5S2 — CID 6113215

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H36N2O5S2/c1-5-17-31(38(33,34)19-16-24-9-7-6-8-10-24)22-29(32)30(21-26-13-11-23(2)37-26)18-15-25-12-14-27(35-3)28(20-25)36-4/h6-14,16,19-20H,5,15,17-18,21-22H2,1-4H3/b19-16+
InChIKeyYJKMFOVTUHHLDU-KNTRCKAVSA-N
MW556.75 g/mol
LogP5.36
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide (PubChem CID 6113215) has the molecular formula C29H36N2O5S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
PubChem CID6113215
Molecular FormulaC29H36N2O5S2
Molecular Weight556.75 g/mol
Exact Mass556.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H36N2O5S2/c1-5-17-31(38(33,34)19-16-24-9-7-6-8-10-24)22-29(32)30(21-26-13-11-23(2)37-26)18-15-25-12-14-27(35-3)28(20-25)36-4/h6-14,16,19-20H,5,15,17-18,21-22H2,1-4H3/b19-16+
InChIKeyYJKMFOVTUHHLDU-KNTRCKAVSA-N
XLogP5.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[butyl(2-phenylethenylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3884303
2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4258115
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 6075805
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552679
2-[acetyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3358509
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42777615
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propan-2-ylamino]acetamide
CID 3891262
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4990967
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3443001
N,4-dibutyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5112185
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3958735

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide (CID 6113215) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide is CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?
The InChIKey is YJKMFOVTUHHLDU-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-5-17-31(38(33,34)19-16-24-9-7-6-8-10-24)22-29(32)30(21-26-13-11-23(2)37-26)18-15-25-12-14-27(35-3)28(20-25)36-4/h6-14,16,19-20H,5,15,17-18,21-22H2,1-4H3/b19-16+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide has a molecular weight of 556.75 g/mol, XLogP of 5.36, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide is sourced from PubChem (CID 6113215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).