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

C22H21N3O2S — CID 18765739

IUPAC(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c23-22(20-2-1-15-28-20)25-18-8-3-17(4-9-18)13-14-24-21(27)12-7-16-5-10-19(26)11-6-16/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27)/b12-7+
InChIKeyPCUHTXDABSHPRI-KPKJPENVSA-N
MW391.50 g/mol
LogP3.86
Rot. Bonds7

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

(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 18765739) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID18765739
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c23-22(20-2-1-15-28-20)25-18-8-3-17(4-9-18)13-14-24-21(27)12-7-16-5-10-19(26)11-6-16/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27)/b12-7+
InChIKeyPCUHTXDABSHPRI-KPKJPENVSA-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 (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 18765739) is (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is N/C(=N\c1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1)c1cccs1.
What is the InChIKey of (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is PCUHTXDABSHPRI-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-22(20-2-1-15-28-20)25-18-8-3-17(4-9-18)13-14-24-21(27)12-7-16-5-10-19(26)11-6-16/h1-12,15,26H,13-14H2,(H2,23,25)(H,24,27)/b12-7+.
What are the key properties of (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-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 (E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 18765739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).