4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide

C22H21N3O2S — CID 139922641

IUPAC4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide
SMILESNC(=O)C(=Cc1ccc(O)cc1)CCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C22H21N3O2S/c23-21(20-2-1-13-28-20)25-18-9-4-15(5-10-18)3-8-17(22(24)27)14-16-6-11-19(26)12-7-16/h1-2,4-7,9-14,26H,3,8H2,(H2,23,25)(H2,24,27)
InChIKeyBBLKVSPZSWZSGG-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.99
Rot. Bonds7

About 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide

4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide (PubChem CID 139922641) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide.

Molecular Properties

Compound Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide
PubChem CID139922641
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide
SMILESNC(=O)C(=Cc1ccc(O)cc1)CCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C22H21N3O2S/c23-21(20-2-1-13-28-20)25-18-9-4-15(5-10-18)3-8-17(22(24)27)14-16-6-11-19(26)12-7-16/h1-2,4-7,9-14,26H,3,8H2,(H2,23,25)(H2,24,27)
InChIKeyBBLKVSPZSWZSGG-UHFFFAOYSA-N
XLogP3.99
TPSA101.70 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 ≤ 53.99
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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Related Compounds

(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 18765739
(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 18765776
(E)-N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide
CID 18765785
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 57025401
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(2-hydroxyphenyl)prop-2-enamide
CID 57164949
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 57231779
2-(2-Hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(4-propylphenyl)pyrimidin-4-one
CID 136410816
2-(2-Hydroxyphenyl)-6-methyl-3-(4-propylphenyl)-5-thiophen-2-ylpyrimidin-4-one
CID 136410857
4-[4-[[Amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(2-hydroxyphenyl)methylidene]butanamide
CID 139922638
4-[4-[[Amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide
CID 139922650
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide
CID 139957607
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride
CID 139957612

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide?
The IUPAC name of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide (CID 139922641) is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide.
What is the SMILES notation for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide?
The canonical SMILES for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide is NC(=O)C(=Cc1ccc(O)cc1)CCc1ccc(/N=C(\N)c2cccs2)cc1.
What is the InChIKey of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide?
The InChIKey is BBLKVSPZSWZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-21(20-2-1-13-28-20)25-18-9-4-15(5-10-18)3-8-17(22(24)27)14-16-6-11-19(26)12-7-16/h1-2,4-7,9-14,26H,3,8H2,(H2,23,25)(H2,24,27).
What are the key properties of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide?
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide has a molecular weight of 391.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide is sourced from PubChem (CID 139922641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).