4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide

C22H21N3O3S — CID 139922650

IUPAC4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)CCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C22H21N3O3S/c23-21(20-2-1-11-29-20)25-17-8-4-14(5-9-17)3-7-16(22(24)28)12-15-6-10-18(26)19(27)13-15/h1-2,4-6,8-13,26-27H,3,7H2,(H2,23,25)(H2,24,28)
InChIKeyNCBCWQZXENMROR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide

4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide (PubChem CID 139922650) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide.

Molecular Properties

Compound Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide
PubChem CID139922650
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)CCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C22H21N3O3S/c23-21(20-2-1-11-29-20)25-17-8-4-14(5-9-17)3-7-16(22(24)28)12-15-6-10-18(26)19(27)13-15/h1-2,4-6,8-13,26-27H,3,7H2,(H2,23,25)(H2,24,28)
InChIKeyNCBCWQZXENMROR-UHFFFAOYSA-N
XLogP3.70
TPSA121.93 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 ≤ 53.70
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 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide?
The IUPAC name of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide (CID 139922650) is 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide.
What is the SMILES notation for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide?
The canonical SMILES for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide is NC(=O)C(=Cc1ccc(O)c(O)c1)CCc1ccc(/N=C(\N)c2cccs2)cc1.
What is the InChIKey of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide?
The InChIKey is NCBCWQZXENMROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-21(20-2-1-11-29-20)25-17-8-4-14(5-9-17)3-7-16(22(24)28)12-15-6-10-18(26)19(27)13-15/h1-2,4-6,8-13,26-27H,3,7H2,(H2,23,25)(H2,24,28).
What are the key properties of 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide?
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide has a molecular weight of 407.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(3,4-dihydroxyphenyl)methylidene]butanamide is sourced from PubChem (CID 139922650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).