[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate

C22H23NO3S — CID 146391454

IUPAC[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)CSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C22H23NO3S/c1-15(2)21(24)25-13-22(3,4)14-27-18-8-7-16-10-19(26-20(16)11-18)17-6-5-9-23-12-17/h5-12H,1,13-14H2,2-4H3
InChIKeySAHIAVSAEIVBNH-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.73
Rot. Bonds7

About [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate

[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate (PubChem CID 146391454) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
PubChem CID146391454
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)CSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C22H23NO3S/c1-15(2)21(24)25-13-22(3,4)14-27-18-8-7-16-10-19(26-20(16)11-18)17-6-5-9-23-12-17/h5-12H,1,13-14H2,2-4H3
InChIKeySAHIAVSAEIVBNH-UHFFFAOYSA-N
XLogP5.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate (CID 146391454) is [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)CSc1ccc2cc(-c3cccnc3)oc2c1.
What is the InChIKey of [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The InChIKey is SAHIAVSAEIVBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15(2)21(24)25-13-22(3,4)14-27-18-8-7-16-10-19(26-20(16)11-18)17-6-5-9-23-12-17/h5-12H,1,13-14H2,2-4H3.
What are the key properties of [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate has a molecular weight of 381.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).