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

C22H21N3O3S — CID 57231779

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O3S/c23-22(20-2-1-13-29-20)25-17-7-3-15(4-8-17)11-12-24-21(28)10-6-16-5-9-18(26)19(27)14-16/h1-10,13-14,26-27H,11-12H2,(H2,23,25)(H,24,28)
InChIKeyCZTQJEIIJWEXGJ-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.57
Rot. Bonds7

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

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 57231779) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID57231779
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN/C(=N\c1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O3S/c23-22(20-2-1-13-29-20)25-17-7-3-15(4-8-17)11-12-24-21(28)10-6-16-5-9-18(26)19(27)14-16/h1-10,13-14,26-27H,11-12H2,(H2,23,25)(H,24,28)
InChIKeyCZTQJEIIJWEXGJ-UHFFFAOYSA-N
XLogP3.57
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 57231779) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is N/C(=N\c1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is CZTQJEIIJWEXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-22(20-2-1-13-29-20)25-17-7-3-15(4-8-17)11-12-24-21(28)10-6-16-5-9-18(26)19(27)14-16/h1-10,13-14,26-27H,11-12H2,(H2,23,25)(H,24,28).
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 57231779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).