1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione

C26H25N5OS2 — CID 158756066

IUPAC1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(-c2nn[nH]n2)c1)c1csc(-c2ccc3c(c2)CCCC3)c1O
InChIInChI=1S/C26H25N5OS2/c1-16(27-14-22(33)12-17-5-4-8-21(11-17)26-28-30-31-29-26)23-15-34-25(24(23)32)20-10-9-18-6-2-3-7-19(18)13-20/h4-5,8-11,13,15,32H,2-3,6-7,12,14H2,1H3,(H,28,29,30,31)/b27-16+
InChIKeyKSJVHLMGFINYJP-JVWAILMASA-N
MW487.65 g/mol
LogP5.60
Rot. Bonds7

About 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione

1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione (PubChem CID 158756066) has the molecular formula C26H25N5OS2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione.

Molecular Properties

Compound Name1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione
PubChem CID158756066
Molecular FormulaC26H25N5OS2
Molecular Weight487.65 g/mol
Exact Mass487.15
IUPAC Name1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(-c2nn[nH]n2)c1)c1csc(-c2ccc3c(c2)CCCC3)c1O
InChIInChI=1S/C26H25N5OS2/c1-16(27-14-22(33)12-17-5-4-8-21(11-17)26-28-30-31-29-26)23-15-34-25(24(23)32)20-10-9-18-6-2-3-7-19(18)13-20/h4-5,8-11,13,15,32H,2-3,6-7,12,14H2,1H3,(H,28,29,30,31)/b27-16+
InChIKeyKSJVHLMGFINYJP-JVWAILMASA-N
XLogP5.60
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione?
The IUPAC name of 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione (CID 158756066) is 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione.
What is the SMILES notation for 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione?
The canonical SMILES for 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione is C/C(=N\CC(=S)Cc1cccc(-c2nn[nH]n2)c1)c1csc(-c2ccc3c(c2)CCCC3)c1O.
What is the InChIKey of 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione?
The InChIKey is KSJVHLMGFINYJP-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N5OS2/c1-16(27-14-22(33)12-17-5-4-8-21(11-17)26-28-30-31-29-26)23-15-34-25(24(23)32)20-10-9-18-6-2-3-7-19(18)13-20/h4-5,8-11,13,15,32H,2-3,6-7,12,14H2,1H3,(H,28,29,30,31)/b27-16+.
What are the key properties of 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione?
1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione has a molecular weight of 487.65 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione is sourced from PubChem (CID 158756066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).