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

C16H19NO4S — CID 71076017

IUPACpropan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N
InChIInChI=1S/C16H19NO4S/c1-9(2)21-16(20)14-13(8-22-15(14)17)10-3-4-11(6-18)12(5-10)7-19/h3-5,8-9,18-19H,6-7,17H2,1-2H3
InChIKeyYYWBPSYCWFLOLE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.55
Rot. Bonds5

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

propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate (PubChem CID 71076017) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
PubChem CID71076017
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namepropan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N
InChIInChI=1S/C16H19NO4S/c1-9(2)21-16(20)14-13(8-22-15(14)17)10-3-4-11(6-18)12(5-10)7-19/h3-5,8-9,18-19H,6-7,17H2,1-2H3
InChIKeyYYWBPSYCWFLOLE-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate (CID 71076017) is propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(CO)c(CO)c2)csc1N.
What is the InChIKey of propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
The InChIKey is YYWBPSYCWFLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9(2)21-16(20)14-13(8-22-15(14)17)10-3-4-11(6-18)12(5-10)7-19/h3-5,8-9,18-19H,6-7,17H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate?
propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 71076017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).