4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide

C25H28N2O3S3 — CID 58209703

IUPAC4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H28N2O3S3/c1-16(27-14-20(31)13-17-5-11-21(12-6-17)33(26,29)30)22-15-32-24(23(22)28)18-7-9-19(10-8-18)25(2,3)4/h5-12,15,28H,13-14H2,1-4H3,(H2,26,29,30)/b27-16+
InChIKeyPRWWXNVSIUGXCY-JVWAILMASA-N
MW500.71 g/mol
LogP5.49
Rot. Bonds7

About 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide

4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 58209703) has the molecular formula C25H28N2O3S3 and a molecular weight of 500.71 g/mol. Its IUPAC name is 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID58209703
Molecular FormulaC25H28N2O3S3
Molecular Weight500.71 g/mol
Exact Mass500.13
IUPAC Name4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C25H28N2O3S3/c1-16(27-14-20(31)13-17-5-11-21(12-6-17)33(26,29)30)22-15-32-24(23(22)28)18-7-9-19(10-8-18)25(2,3)4/h5-12,15,28H,13-14H2,1-4H3,(H2,26,29,30)/b27-16+
InChIKeyPRWWXNVSIUGXCY-JVWAILMASA-N
XLogP5.49
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (CID 58209703) is 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is PRWWXNVSIUGXCY-JVWAILMASA-N. The full InChI is InChI=1S/C25H28N2O3S3/c1-16(27-14-20(31)13-17-5-11-21(12-6-17)33(26,29)30)22-15-32-24(23(22)28)18-7-9-19(10-8-18)25(2,3)4/h5-12,15,28H,13-14H2,1-4H3,(H2,26,29,30)/b27-16+.
What are the key properties of 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?
4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 500.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 58209703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).