2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid

C16H19NO3S — CID 82886738

IUPAC2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
SMILESCCCOc1ccccc1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-2-9-20-15-6-4-3-5-14(15)17-11-13-8-7-12(21-13)10-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19)
InChIKeyBHVCQSZJTQNBSX-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.78
Rot. Bonds8

About 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82886738) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82886738
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
SMILESCCCOc1ccccc1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-2-9-20-15-6-4-3-5-14(15)17-11-13-8-7-12(21-13)10-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19)
InChIKeyBHVCQSZJTQNBSX-UHFFFAOYSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
2-[5-[[(6-ethoxy-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82885833
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
N-[(5-ethylfuran-2-yl)methyl]-2-propoxyaniline
CID 62346504
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277
2-amino-2-methyl-N-(2-propoxyphenyl)propanamide
CID 61265402
2-(3-phenylpropoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54801329
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
methyl N-(2-propoxyphenyl)carbamate
CID 19872099
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
2-bromo-2-methyl-N-(2-propoxyphenyl)propanamide
CID 114327800

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid (CID 82886738) is 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid is CCCOc1ccccc1NCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is BHVCQSZJTQNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-9-20-15-6-4-3-5-14(15)17-11-13-8-7-12(21-13)10-16(18)19/h3-8,17H,2,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).