thiophen-3-ylmethyl 2-amino-6-methoxybenzoate

C13H13NO3S — CID 81414459

IUPACthiophen-3-ylmethyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccsc1
InChIInChI=1S/C13H13NO3S/c1-16-11-4-2-3-10(14)12(11)13(15)17-7-9-5-6-18-8-9/h2-6,8H,7,14H2,1H3
InChIKeyPPWTYTWFUQEFDO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.70
Rot. Bonds4

About thiophen-3-ylmethyl 2-amino-6-methoxybenzoate

thiophen-3-ylmethyl 2-amino-6-methoxybenzoate (PubChem CID 81414459) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is thiophen-3-ylmethyl 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 2-amino-6-methoxybenzoate
PubChem CID81414459
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namethiophen-3-ylmethyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccsc1
InChIInChI=1S/C13H13NO3S/c1-16-11-4-2-3-10(14)12(11)13(15)17-7-9-5-6-18-8-9/h2-6,8H,7,14H2,1H3
InChIKeyPPWTYTWFUQEFDO-UHFFFAOYSA-N
XLogP2.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
3-(2-amino-6-methoxybenzoyl)oxypropanoic acid
CID 81414041
2-thiophen-2-ylethyl 2-amino-6-methoxybenzoate
CID 81413803
(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
CID 81395074
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414457

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 2-amino-6-methoxybenzoate?
The IUPAC name of thiophen-3-ylmethyl 2-amino-6-methoxybenzoate (CID 81414459) is thiophen-3-ylmethyl 2-amino-6-methoxybenzoate.
What is the SMILES notation for thiophen-3-ylmethyl 2-amino-6-methoxybenzoate?
The canonical SMILES for thiophen-3-ylmethyl 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 2-amino-6-methoxybenzoate?
The InChIKey is PPWTYTWFUQEFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-11-4-2-3-10(14)12(11)13(15)17-7-9-5-6-18-8-9/h2-6,8H,7,14H2,1H3.
What are the key properties of thiophen-3-ylmethyl 2-amino-6-methoxybenzoate?
thiophen-3-ylmethyl 2-amino-6-methoxybenzoate has a molecular weight of 263.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 2-amino-6-methoxybenzoate is sourced from PubChem (CID 81414459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).