methyl 4-(3-aminopropyl)thiophene-3-carboxylate

C9H13NO2S — CID 90890912

IUPACmethyl 4-(3-aminopropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1CCCN
InChIInChI=1S/C9H13NO2S/c1-12-9(11)8-6-13-5-7(8)3-2-4-10/h5-6H,2-4,10H2,1H3
InChIKeyWCHPZVGKAKUSJA-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.43
Rot. Bonds4

About methyl 4-(3-aminopropyl)thiophene-3-carboxylate

methyl 4-(3-aminopropyl)thiophene-3-carboxylate (PubChem CID 90890912) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl 4-(3-aminopropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropyl)thiophene-3-carboxylate
PubChem CID90890912
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namemethyl 4-(3-aminopropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1CCCN
InChIInChI=1S/C9H13NO2S/c1-12-9(11)8-6-13-5-7(8)3-2-4-10/h5-6H,2-4,10H2,1H3
InChIKeyWCHPZVGKAKUSJA-UHFFFAOYSA-N
XLogP1.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-aminopropyl)thiophene-3-carboxylate (CID 90890912) is methyl 4-(3-aminopropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-aminopropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-aminopropyl)thiophene-3-carboxylate is COC(=O)c1cscc1CCCN.
What is the InChIKey of methyl 4-(3-aminopropyl)thiophene-3-carboxylate?
The InChIKey is WCHPZVGKAKUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-9(11)8-6-13-5-7(8)3-2-4-10/h5-6H,2-4,10H2,1H3.
What are the key properties of methyl 4-(3-aminopropyl)thiophene-3-carboxylate?
methyl 4-(3-aminopropyl)thiophene-3-carboxylate has a molecular weight of 199.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropyl)thiophene-3-carboxylate is sourced from PubChem (CID 90890912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).