N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide

C22H21N3O2S — CID 57164949

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)C=Cc2ccccc2O)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c23-22(20-6-3-15-28-20)25-18-10-7-16(8-11-18)13-14-24-21(27)12-9-17-4-1-2-5-19(17)26/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27)
InChIKeyLRBUPWIXIPNLHX-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 57164949) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide
PubChem CID57164949
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)C=Cc2ccccc2O)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c23-22(20-6-3-15-28-20)25-18-10-7-16(8-11-18)13-14-24-21(27)12-9-17-4-1-2-5-19(17)26/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27)
InChIKeyLRBUPWIXIPNLHX-UHFFFAOYSA-N
XLogP3.86
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide (CID 57164949) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide is N/C(=N\c1ccc(CCNC(=O)C=Cc2ccccc2O)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is LRBUPWIXIPNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-22(20-6-3-15-28-20)25-18-10-7-16(8-11-18)13-14-24-21(27)12-9-17-4-1-2-5-19(17)26/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27).
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 391.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 57164949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).