methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate

C16H19NO3S — CID 72704418

IUPACmethyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate
SMILESCNc1sc(CCc2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C16H19NO3S/c1-17-15-14(16(18)20-3)10-13(21-15)9-6-11-4-7-12(19-2)8-5-11/h4-5,7-8,10,17H,6,9H2,1-3H3
InChIKeySEHYAMWOJODFPV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.37
Rot. Bonds6

About methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate

methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate (PubChem CID 72704418) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate
PubChem CID72704418
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate
SMILESCNc1sc(CCc2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C16H19NO3S/c1-17-15-14(16(18)20-3)10-13(21-15)9-6-11-4-7-12(19-2)8-5-11/h4-5,7-8,10,17H,6,9H2,1-3H3
InChIKeySEHYAMWOJODFPV-UHFFFAOYSA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
[2-amino-5-[2-(4-methoxyphenyl)ethyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54587503
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
methyl 5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 71761765
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 994837
methyl 3-(hydroxymethyl)-5-[2-(4-methoxyphenyl)ethyl]furan-2-carboxylate
CID 91551566
methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
CID 175431857
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate (CID 72704418) is methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate is CNc1sc(CCc2ccc(OC)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate?
The InChIKey is SEHYAMWOJODFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-17-15-14(16(18)20-3)10-13(21-15)9-6-11-4-7-12(19-2)8-5-11/h4-5,7-8,10,17H,6,9H2,1-3H3.
What are the key properties of methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate?
methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)thiophene-3-carboxylate is sourced from PubChem (CID 72704418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).