methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate

C17H21NO2S — CID 57080034

IUPACmethyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate
SMILESCOC(=O)CCCCc1sc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C17H21NO2S/c1-12-7-9-13(10-8-12)16-11-14(18)15(21-16)5-3-4-6-17(19)20-2/h7-11H,3-6,18H2,1-2H3
InChIKeyFOCBBCPHSDHYCV-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.19
Rot. Bonds6

About methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate

methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate (PubChem CID 57080034) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate
PubChem CID57080034
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate
SMILESCOC(=O)CCCCc1sc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C17H21NO2S/c1-12-7-9-13(10-8-12)16-11-14(18)15(21-16)5-3-4-6-17(19)20-2/h7-11H,3-6,18H2,1-2H3
InChIKeyFOCBBCPHSDHYCV-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264530
Methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 144984337
Methyl 3-amino-5-(4-tert-butylphenyl)thiophene-2-carboxylate
CID 2736791
Methyl 3-Amino-5-(4-Isobutylphenyl)Thiophene-2-Carboxylate
CID 2777618
Ethyl 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048797
Methyl 5-[4-amino-2-(2-fluorophenyl)thiophen-3-yl]-3-oxopentanoate
CID 125510072
ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 162395582
Methyl 3-amino-5-(4-methylphenyl)thiophene-2-carboxylate
CID 2759772
[5-(2-Amino-phenyl)-thiophen-2-yl]-acetic acid methyl ester
CID 16116160
Methyl 3-amino-5-(4-ethylphenyl)thiophene-2-carboxylate
CID 43155512
Ethyl 3-amino-5-(4-ethylphenyl)thiophene-2-carboxylate
CID 43332697
Propyl 3-amino-5-(4-ethylphenyl)thiophene-2-carboxylate
CID 53371843

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate?
The IUPAC name of methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate (CID 57080034) is methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate is COC(=O)CCCCc1sc(-c2ccc(C)cc2)cc1N.
What is the InChIKey of methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate?
The InChIKey is FOCBBCPHSDHYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-7-9-13(10-8-12)16-11-14(18)15(21-16)5-3-4-6-17(19)20-2/h7-11H,3-6,18H2,1-2H3.
What are the key properties of methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate?
methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate has a molecular weight of 303.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate is sourced from PubChem (CID 57080034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).