2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate

C25H33NO2S3 — CID 121369348

IUPAC2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCCCCCCc1cc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)sc1C
InChIInChI=1S/C25H33NO2S3/c1-4-5-6-7-8-19-14-24(30-17(19)2)25-21(9-11-26)15-23(31-25)22-13-20(18(3)29-22)10-12-28-16-27/h13-16H,4-12,26H2,1-3H3
InChIKeyXCNJQNYIGZHYMC-UHFFFAOYSA-N
MW475.75 g/mol
LogP7.16
Rot. Bonds13

About 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate

2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (PubChem CID 121369348) has the molecular formula C25H33NO2S3 and a molecular weight of 475.75 g/mol. Its IUPAC name is 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
PubChem CID121369348
Molecular FormulaC25H33NO2S3
Molecular Weight475.75 g/mol
Exact Mass475.17
IUPAC Name2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCCCCCCc1cc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)sc1C
InChIInChI=1S/C25H33NO2S3/c1-4-5-6-7-8-19-14-24(30-17(19)2)25-21(9-11-26)15-23(31-25)22-13-20(18(3)29-22)10-12-28-16-27/h13-16H,4-12,26H2,1-3H3
InChIKeyXCNJQNYIGZHYMC-UHFFFAOYSA-N
XLogP7.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369347
2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369326
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
3-dodecyl-2-[(E)-2-[3-dodecyl-5-[3-dodecyl-5-[5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-5-methylthiophene
CID 88869859
6-(2,5-dimethylthiophen-3-yl)hexyl formate
CID 121369313
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde
CID 102198712
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The IUPAC name of 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (CID 121369348) is 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate.
What is the SMILES notation for 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The canonical SMILES for 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is CCCCCCc1cc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)sc1C.
What is the InChIKey of 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The InChIKey is XCNJQNYIGZHYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S3/c1-4-5-6-7-8-19-14-24(30-17(19)2)25-21(9-11-26)15-23(31-25)22-13-20(18(3)29-22)10-12-28-16-27/h13-16H,4-12,26H2,1-3H3.
What are the key properties of 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate has a molecular weight of 475.75 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is sourced from PubChem (CID 121369348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).