1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C21H19ClN4O2S2 — CID 24607862

IUPAC1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCCC(Sc2n[nH]c(/C=C/c3cccs3)n2)C1=O
InChIInChI=1S/C21H19ClN4O2S2/c22-15-8-6-14(7-9-15)19(27)26-12-2-1-5-17(20(26)28)30-21-23-18(24-25-21)11-10-16-4-3-13-29-16/h3-4,6-11,13,17H,1-2,5,12H2,(H,23,24,25)/b11-10+
InChIKeyCXLTVSJQNBEFIT-ZHACJKMWSA-N
MW459.00 g/mol
LogP5.00
Rot. Bonds5

About 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 24607862) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID24607862
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCCC(Sc2n[nH]c(/C=C/c3cccs3)n2)C1=O
InChIInChI=1S/C21H19ClN4O2S2/c22-15-8-6-14(7-9-15)19(27)26-12-2-1-5-17(20(26)28)30-21-23-18(24-25-21)11-10-16-4-3-13-29-16/h3-4,6-11,13,17H,1-2,5,12H2,(H,23,24,25)/b11-10+
InChIKeyCXLTVSJQNBEFIT-ZHACJKMWSA-N
XLogP5.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 24607862) is 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2n[nH]c(/C=C/c3cccs3)n2)C1=O.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is CXLTVSJQNBEFIT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c22-15-8-6-14(7-9-15)19(27)26-12-2-1-5-17(20(26)28)30-21-23-18(24-25-21)11-10-16-4-3-13-29-16/h3-4,6-11,13,17H,1-2,5,12H2,(H,23,24,25)/b11-10+.
What are the key properties of 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 459.00 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 24607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).