N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide

C23H24N2O3S — CID 142129790

IUPACN'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide
SMILESC/C=C(\C=C/CC)SNNC(=O)c1oc2c(-c3ccccc3)cccc2c1OC
InChIInChI=1S/C23H24N2O3S/c1-4-6-13-17(5-2)29-25-24-23(26)22-21(27-3)19-15-10-14-18(20(19)28-22)16-11-8-7-9-12-16/h5-15,25H,4H2,1-3H3,(H,24,26)/b13-6-,17-5+
InChIKeyGPPLKDNFDCELEB-WBYVORMFSA-N
MW408.52 g/mol
LogP5.86
Rot. Bonds8

About N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide

N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide (PubChem CID 142129790) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide
PubChem CID142129790
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide
SMILESC/C=C(\C=C/CC)SNNC(=O)c1oc2c(-c3ccccc3)cccc2c1OC
InChIInChI=1S/C23H24N2O3S/c1-4-6-13-17(5-2)29-25-24-23(26)22-21(27-3)19-15-10-14-18(20(19)28-22)16-11-8-7-9-12-16/h5-15,25H,4H2,1-3H3,(H,24,26)/b13-6-,17-5+
InChIKeyGPPLKDNFDCELEB-WBYVORMFSA-N
XLogP5.86
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide (CID 142129790) is N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide is C/C=C(\C=C/CC)SNNC(=O)c1oc2c(-c3ccccc3)cccc2c1OC.
What is the InChIKey of N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide?
The InChIKey is GPPLKDNFDCELEB-WBYVORMFSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-6-13-17(5-2)29-25-24-23(26)22-21(27-3)19-15-10-14-18(20(19)28-22)16-11-8-7-9-12-16/h5-15,25H,4H2,1-3H3,(H,24,26)/b13-6-,17-5+.
What are the key properties of N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide?
N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide has a molecular weight of 408.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanyl-3-methoxy-7-phenyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 142129790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).