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

C19H21NO2S3 — CID 121369347

IUPAC2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCc1ccc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)s1
InChIInChI=1S/C19H21NO2S3/c1-12-3-4-16(23-12)19-15(5-7-20)10-18(25-19)17-9-14(13(2)24-17)6-8-22-11-21/h3-4,9-11H,5-8,20H2,1-2H3
InChIKeyKJXUOTRTKUALET-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.04
Rot. Bonds8

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

2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (PubChem CID 121369347) has the molecular formula C19H21NO2S3 and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
PubChem CID121369347
Molecular FormulaC19H21NO2S3
Molecular Weight391.58 g/mol
Exact Mass391.07
IUPAC Name2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCc1ccc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)s1
InChIInChI=1S/C19H21NO2S3/c1-12-3-4-16(23-12)19-15(5-7-20)10-18(25-19)17-9-14(13(2)24-17)6-8-22-11-21/h3-4,9-11H,5-8,20H2,1-2H3
InChIKeyKJXUOTRTKUALET-UHFFFAOYSA-N
XLogP5.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.04
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-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369348
2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369326
2-[2-[5-[3-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]ethanamine;ethane
CID 143976151
6-(2,5-dimethylthiophen-3-yl)hexyl formate
CID 121369313
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
3-[2-[5-[3-(2-carboxyethyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]propanoic acid
CID 121380606
2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid
CID 88544697
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
2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
CID 118422573
6-(2,5-dimethylthiophen-3-yl)hexyl formate;(2,5-dimethylthiophen-3-yl)methoxy formate;(2,5-dimethylthiophen-3-yl)methylsulfanyl formate;8-(2,5-dimethylthiophen-3-yl)octyl formate;2-[2-(2,5-dimethylthiophen-3-yl)oxyethoxy]ethyl formate;(2,5-dimethylthiophen-3-yl)oxymethyl formate;3-(2,5-dimethylthiophen-3-yl)oxypropyl formate;3-[4-(2-formyloxyethyl)-2,5-dimethylthiophen-3-yl]propanoic acid;2-[5-(3-hexyl-5-methylthiophen-2-yl)-2-methylthiophen-3-yl]acetic acid;2-[2-methyl-5-(5-methylthiophen-2-yl)thiophen-3-yl]ethyl formate
CID 159272309
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The IUPAC name of 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (CID 121369347) is 2-[5-[4-(2-aminoethyl)-5-(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-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The canonical SMILES for 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is Cc1ccc(-c2sc(-c3cc(CCOC=O)c(C)s3)cc2CCN)s1.
What is the InChIKey of 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The InChIKey is KJXUOTRTKUALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S3/c1-12-3-4-16(23-12)19-15(5-7-20)10-18(25-19)17-9-14(13(2)24-17)6-8-22-11-21/h3-4,9-11H,5-8,20H2,1-2H3.
What are the key properties of 2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
2-[5-[4-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate has a molecular weight of 391.58 g/mol, XLogP of 5.04, 8 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-(5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is sourced from PubChem (CID 121369347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).