ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate

C15H17NO4S — CID 71076033

IUPACethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N
InChIInChI=1S/C15H17NO4S/c1-2-20-15(19)13-12(8-21-14(13)16)9-3-4-10(6-17)11(5-9)7-18/h3-5,8,17-18H,2,6-7,16H2,1H3
InChIKeyXNZZGSWIZQGZLJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate

ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate (PubChem CID 71076033) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
PubChem CID71076033
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N
InChIInChI=1S/C15H17NO4S/c1-2-20-15(19)13-12(8-21-14(13)16)9-3-4-10(6-17)11(5-9)7-18/h3-5,8,17-18H,2,6-7,16H2,1H3
InChIKeyXNZZGSWIZQGZLJ-UHFFFAOYSA-N
XLogP2.16
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076017
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
CID 3713155
ethyl 2-amino-4-(4-cyclopropylphenyl)thiophene-3-carboxylate
CID 14142699
propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3795665
2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 53443474
ethyl 2-amino-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylate
CID 43438925
ethyl 2-amino-4-(4-bromo-2-chlorophenyl)thiophene-3-carboxylate
CID 82774232
ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196
methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 874645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate (CID 71076033) is ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N.
What is the InChIKey of ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The InChIKey is XNZZGSWIZQGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-20-15(19)13-12(8-21-14(13)16)9-3-4-10(6-17)11(5-9)7-18/h3-5,8,17-18H,2,6-7,16H2,1H3.
What are the key properties of ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 71076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).