[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate

C21H22N4O5S — CID 126662733

IUPAC[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)NC4CC4)c3)c12
InChIInChI=1S/C21H22N4O5S/c22-19-17-13(11-31-18(17)16(9-24-19)30-21(28)23-6-7-26)10-29-15-3-1-2-12(8-15)20(27)25-14-4-5-14/h1-3,8-9,11,14,26H,4-7,10H2,(H2,22,24)(H,23,28)(H,25,27)
InChIKeyVHUSWFPOKRHPNJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.43
Rot. Bonds8

About [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate

[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662733) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662733
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)NC4CC4)c3)c12
InChIInChI=1S/C21H22N4O5S/c22-19-17-13(11-31-18(17)16(9-24-19)30-21(28)23-6-7-26)10-29-15-3-1-2-12(8-15)20(27)25-14-4-5-14/h1-3,8-9,11,14,26H,4-7,10H2,(H2,22,24)(H,23,28)(H,25,27)
InChIKeyVHUSWFPOKRHPNJ-UHFFFAOYSA-N
XLogP2.43
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate 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 [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662733) is [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)NC4CC4)c3)c12.
What is the InChIKey of [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is VHUSWFPOKRHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c22-19-17-13(11-31-18(17)16(9-24-19)30-21(28)23-6-7-26)10-29-15-3-1-2-12(8-15)20(27)25-14-4-5-14/h1-3,8-9,11,14,26H,4-7,10H2,(H2,22,24)(H,23,28)(H,25,27).
What are the key properties of [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 442.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).