2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide

C22H24N4O2S4 — CID 126634824

IUPAC2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
SMILESCCOCCN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12
InChIInChI=1S/C22H24N4O2S4/c1-2-28-9-8-26(32-20-7-4-10-30-20)18-6-3-5-15-11-17(25-21(15)18)22-24-12-16(31-22)13-29-14-19(23)27/h3-7,10-12,25H,2,8-9,13-14H2,1H3,(H2,23,27)
InChIKeyYNZNAQMTVBXUJK-UHFFFAOYSA-N
MW504.73 g/mol
LogP5.62
Rot. Bonds12

About 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide

2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide (PubChem CID 126634824) has the molecular formula C22H24N4O2S4 and a molecular weight of 504.73 g/mol. Its IUPAC name is 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
PubChem CID126634824
Molecular FormulaC22H24N4O2S4
Molecular Weight504.73 g/mol
Exact Mass504.08
IUPAC Name2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
SMILESCCOCCN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12
InChIInChI=1S/C22H24N4O2S4/c1-2-28-9-8-26(32-20-7-4-10-30-20)18-6-3-5-15-11-17(25-21(15)18)22-24-12-16(31-22)13-29-14-19(23)27/h3-7,10-12,25H,2,8-9,13-14H2,1H3,(H2,23,27)
InChIKeyYNZNAQMTVBXUJK-UHFFFAOYSA-N
XLogP5.62
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 126635131
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
N-(2-ethoxyethyl)-N-[2-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135880
N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 159627269
N-(2-ethoxyethyl)-N-[2-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 67490133
N-(2-ethoxyethyl)-N-[2-[5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 87460889
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
CID 59135889
N-(2-ethoxyethyl)-N-[2-[5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;methane
CID 159300409
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070
7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
CID 126635029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide (CID 126634824) is 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide is CCOCCN(Sc1cccs1)c1cccc2cc(-c3ncc(CSCC(N)=O)s3)[nH]c12.
What is the InChIKey of 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
The InChIKey is YNZNAQMTVBXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S4/c1-2-28-9-8-26(32-20-7-4-10-30-20)18-6-3-5-15-11-17(25-21(15)18)22-24-12-16(31-22)13-29-14-19(23)27/h3-7,10-12,25H,2,8-9,13-14H2,1H3,(H2,23,27).
What are the key properties of 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide?
2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide has a molecular weight of 504.73 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 126634824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).