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

C24H23N3O4S2 — CID 126662753

IUPAC[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(SCc4ccccc4)c3)c12
InChIInChI=1S/C24H23N3O4S2/c25-23-21-17(15-33-22(21)20(12-27-23)31-24(29)26-9-10-28)13-30-18-7-4-8-19(11-18)32-14-16-5-2-1-3-6-16/h1-8,11-12,15,28H,9-10,13-14H2,(H2,25,27)(H,26,29)
InChIKeyOKSKPGIBTMFPIF-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.83
Rot. Bonds9

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

[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662753) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662753
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(SCc4ccccc4)c3)c12
InChIInChI=1S/C24H23N3O4S2/c25-23-21-17(15-33-22(21)20(12-27-23)31-24(29)26-9-10-28)13-30-18-7-4-8-19(11-18)32-14-16-5-2-1-3-6-16/h1-8,11-12,15,28H,9-10,13-14H2,(H2,25,27)(H,26,29)
InChIKeyOKSKPGIBTMFPIF-UHFFFAOYSA-N
XLogP4.83
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-amino-3-[(3-benzylsulfanylphenoxy)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-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662753) is [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(SCc4ccccc4)c3)c12.
What is the InChIKey of [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is OKSKPGIBTMFPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c25-23-21-17(15-33-22(21)20(12-27-23)31-24(29)26-9-10-28)13-30-18-7-4-8-19(11-18)32-14-16-5-2-1-3-6-16/h1-8,11-12,15,28H,9-10,13-14H2,(H2,25,27)(H,26,29).
What are the key properties of [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 481.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).