2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide

C21H27N3O3S3 — CID 55366825

IUPAC2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H27N3O3S3/c1-3-30(26,27)24-19(10-12-28-2)21(25)23-14-17(20-9-6-11-29-20)16-13-22-18-8-5-4-7-15(16)18/h4-9,11,13,17,19,22,24H,3,10,12,14H2,1-2H3,(H,23,25)
InChIKeyWIBRHBHCJUFTAB-UHFFFAOYSA-N
MW465.67 g/mol
LogP3.54
Rot. Bonds11

About 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide

2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide (PubChem CID 55366825) has the molecular formula C21H27N3O3S3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide
PubChem CID55366825
Molecular FormulaC21H27N3O3S3
Molecular Weight465.67 g/mol
Exact Mass465.12
IUPAC Name2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H27N3O3S3/c1-3-30(26,27)24-19(10-12-28-2)21(25)23-14-17(20-9-6-11-29-20)16-13-22-18-8-5-4-7-15(16)18/h4-9,11,13,17,19,22,24H,3,10,12,14H2,1-2H3,(H,23,25)
InChIKeyWIBRHBHCJUFTAB-UHFFFAOYSA-N
XLogP3.54
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(3-methylphenoxy)propanamide
CID 55329101
1-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]urea
CID 24588097
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 55329076
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
3-(dimethylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 4858646
1-[1-(4-fluorophenyl)ethyl]-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1-methylurea
CID 55472337
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide (CID 55366825) is 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide is CCS(=O)(=O)NC(CCSC)C(=O)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide?
The InChIKey is WIBRHBHCJUFTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S3/c1-3-30(26,27)24-19(10-12-28-2)21(25)23-14-17(20-9-6-11-29-20)16-13-22-18-8-5-4-7-15(16)18/h4-9,11,13,17,19,22,24H,3,10,12,14H2,1-2H3,(H,23,25).
What are the key properties of 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide?
2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide has a molecular weight of 465.67 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55366825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).