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

C25H23ClN4O5S — CID 126662768

IUPAC[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate
SMILESNc1ncc(OC(=O)NCCCO)c2scc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C25H23ClN4O5S/c26-17-7-5-15(6-8-17)24(32)30-18-3-1-4-19(11-18)34-13-16-14-36-22-20(12-29-23(27)21(16)22)35-25(33)28-9-2-10-31/h1,3-8,11-12,14,31H,2,9-10,13H2,(H2,27,29)(H,28,33)(H,30,32)
InChIKeyCTMCPPCUTZMMDW-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.83
Rot. Bonds9

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

[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate (PubChem CID 126662768) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate
PubChem CID126662768
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate
SMILESNc1ncc(OC(=O)NCCCO)c2scc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C25H23ClN4O5S/c26-17-7-5-15(6-8-17)24(32)30-18-3-1-4-19(11-18)34-13-16-14-36-22-20(12-29-23(27)21(16)22)35-25(33)28-9-2-10-31/h1,3-8,11-12,14,31H,2,9-10,13H2,(H2,27,29)(H,28,33)(H,30,32)
InChIKeyCTMCPPCUTZMMDW-UHFFFAOYSA-N
XLogP4.83
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate?
The IUPAC name of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate (CID 126662768) is [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate?
The canonical SMILES for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate is Nc1ncc(OC(=O)NCCCO)c2scc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c12.
What is the InChIKey of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate?
The InChIKey is CTMCPPCUTZMMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c26-17-7-5-15(6-8-17)24(32)30-18-3-1-4-19(11-18)34-13-16-14-36-22-20(12-29-23(27)21(16)22)35-25(33)28-9-2-10-31/h1,3-8,11-12,14,31H,2,9-10,13H2,(H2,27,29)(H,28,33)(H,30,32).
What are the key properties of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate?
[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate has a molecular weight of 527.00 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 126662768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).