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

C14H17NO2S2 — CID 121369326

IUPAC2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCc1sc(-c2cc(CCOC=O)c(C)s2)cc1CN
InChIInChI=1S/C14H17NO2S2/c1-9-11(3-4-17-8-16)5-13(18-9)14-6-12(7-15)10(2)19-14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyQESZDNRDGPFVGM-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.27
Rot. Bonds6

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

2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (PubChem CID 121369326) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
PubChem CID121369326
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
SMILESCc1sc(-c2cc(CCOC=O)c(C)s2)cc1CN
InChIInChI=1S/C14H17NO2S2/c1-9-11(3-4-17-8-16)5-13(18-9)14-6-12(7-15)10(2)19-14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyQESZDNRDGPFVGM-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The IUPAC name of 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate (CID 121369326) is 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate.
What is the SMILES notation for 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The canonical SMILES for 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is Cc1sc(-c2cc(CCOC=O)c(C)s2)cc1CN.
What is the InChIKey of 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
The InChIKey is QESZDNRDGPFVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9-11(3-4-17-8-16)5-13(18-9)14-6-12(7-15)10(2)19-14/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate?
2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate has a molecular weight of 295.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(aminomethyl)-5-methylthiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate is sourced from PubChem (CID 121369326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).