2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid

C19H22N2O5S — CID 70162461

IUPAC2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)c(NC2CCCCO2)s1)OCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-18(23)15-10-14(27-17(15)21-16-8-4-5-9-25-16)11-20-19(24)26-12-13-6-2-1-3-7-13/h1-3,6-7,10,16,21H,4-5,8-9,11-12H2,(H,20,24)(H,22,23)
InChIKeyIYAJIRMQDWIGQY-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.81
Rot. Bonds7

About 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid

2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid (PubChem CID 70162461) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid
PubChem CID70162461
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)c(NC2CCCCO2)s1)OCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-18(23)15-10-14(27-17(15)21-16-8-4-5-9-25-16)11-20-19(24)26-12-13-6-2-1-3-7-13/h1-3,6-7,10,16,21H,4-5,8-9,11-12H2,(H,20,24)(H,22,23)
InChIKeyIYAJIRMQDWIGQY-UHFFFAOYSA-N
XLogP3.81
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid 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 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid (CID 70162461) is 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid is O=C(NCc1cc(C(=O)O)c(NC2CCCCO2)s1)OCc1ccccc1.
What is the InChIKey of 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid?
The InChIKey is IYAJIRMQDWIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c22-18(23)15-10-14(27-17(15)21-16-8-4-5-9-25-16)11-20-19(24)26-12-13-6-2-1-3-7-13/h1-3,6-7,10,16,21H,4-5,8-9,11-12H2,(H,20,24)(H,22,23).
What are the key properties of 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid?
2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 70162461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).