1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea

C29H23F2N3O2S — CID 145032659

IUPAC1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea
SMILESCc1ccccc1SNC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12
InChIInChI=1S/C29H23F2N3O2S/c1-18-7-2-5-11-27(18)37-34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-36-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35)
InChIKeyJQAQMHXKDFVONP-UHFFFAOYSA-N
MW515.59 g/mol
LogP7.37
Rot. Bonds7

About 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea

1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea (PubChem CID 145032659) has the molecular formula C29H23F2N3O2S and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea
PubChem CID145032659
Molecular FormulaC29H23F2N3O2S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea
SMILESCc1ccccc1SNC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12
InChIInChI=1S/C29H23F2N3O2S/c1-18-7-2-5-11-27(18)37-34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-36-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35)
InChIKeyJQAQMHXKDFVONP-UHFFFAOYSA-N
XLogP7.37
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea with MolForge

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Related Compounds

US10626112, Example 89
CID 122696009
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 98
CID 122696046
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide
CID 70675511
US10626112, Example 102
CID 122685619
US10626112, Example 348
CID 122685640
US10626112, Example 350
CID 122685652
US10626112, Example 103
CID 122685668
US10626112, Example 19
CID 122685671
US10626112, Example 113
CID 122685688

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea?
The IUPAC name of 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea (CID 145032659) is 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea is Cc1ccccc1SNC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12.
What is the InChIKey of 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea?
The InChIKey is JQAQMHXKDFVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O2S/c1-18-7-2-5-11-27(18)37-34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-36-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35).
What are the key properties of 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea?
1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea has a molecular weight of 515.59 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfanylurea is sourced from PubChem (CID 145032659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).