[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate

C25H21N3O4S — CID 66894999

IUPAC[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2O)cc1
InChIInChI=1S/C25H21N3O4S/c29-22-10-9-20(23-4-2-12-33-23)13-21(22)28-24(30)19-7-5-17(6-8-19)16-32-25(31)27-15-18-3-1-11-26-14-18/h1-14,29H,15-16H2,(H,27,31)(H,28,30)
InChIKeyAMKCAHCDRAMIBC-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.19
Rot. Bonds7

About [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate

[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 66894999) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID66894999
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2O)cc1
InChIInChI=1S/C25H21N3O4S/c29-22-10-9-20(23-4-2-12-33-23)13-21(22)28-24(30)19-7-5-17(6-8-19)16-32-25(31)27-15-18-3-1-11-26-14-18/h1-14,29H,15-16H2,(H,27,31)(H,28,30)
InChIKeyAMKCAHCDRAMIBC-UHFFFAOYSA-N
XLogP5.19
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 68726657
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 59737468
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341
(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid
CID 89441376
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium
CID 173062928
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid
CID 25012983

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 66894999) is [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate is O=C(NCc1cccnc1)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2O)cc1.
What is the InChIKey of [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is AMKCAHCDRAMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-22-10-9-20(23-4-2-12-33-23)13-21(22)28-24(30)19-7-5-17(6-8-19)16-32-25(31)27-15-18-3-1-11-26-14-18/h1-14,29H,15-16H2,(H,27,31)(H,28,30).
What are the key properties of [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 459.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 66894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).