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

C24H21ClN4O5S — CID 126662772

IUPAC[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)Nc4cccc(Cl)c4)c3)c12
InChIInChI=1S/C24H21ClN4O5S/c25-16-4-2-5-17(10-16)29-23(31)14-3-1-6-18(9-14)33-12-15-13-35-21-19(11-28-22(26)20(15)21)34-24(32)27-7-8-30/h1-6,9-11,13,30H,7-8,12H2,(H2,26,28)(H,27,32)(H,29,31)
InChIKeyHAJIBXOSWQAYDS-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.44
Rot. Bonds8

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

[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 126662772) has the molecular formula C24H21ClN4O5S and a molecular weight of 512.98 g/mol. Its IUPAC name is [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID126662772
Molecular FormulaC24H21ClN4O5S
Molecular Weight512.98 g/mol
Exact Mass512.09
IUPAC Name[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESNc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)Nc4cccc(Cl)c4)c3)c12
InChIInChI=1S/C24H21ClN4O5S/c25-16-4-2-5-17(10-16)29-23(31)14-3-1-6-18(9-14)33-12-15-13-35-21-19(11-28-22(26)20(15)21)34-24(32)27-7-8-30/h1-6,9-11,13,30H,7-8,12H2,(H2,26,28)(H,27,32)(H,29,31)
InChIKeyHAJIBXOSWQAYDS-UHFFFAOYSA-N
XLogP4.44
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 126662772) is [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Nc1ncc(OC(=O)NCCO)c2scc(COc3cccc(C(=O)Nc4cccc(Cl)c4)c3)c12.
What is the InChIKey of [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is HAJIBXOSWQAYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S/c25-16-4-2-5-17(10-16)29-23(31)14-3-1-6-18(9-14)33-12-15-13-35-21-19(11-28-22(26)20(15)21)34-24(32)27-7-8-30/h1-6,9-11,13,30H,7-8,12H2,(H2,26,28)(H,27,32)(H,29,31).
What are the key properties of [4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 512.98 g/mol, XLogP of 4.44, 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-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 126662772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).