[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone

C24H28N2O2S2 — CID 15135687

IUPAC[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1
InChIInChI=1S/C24H28N2O2S2/c1-26(2)16-5-3-4-6-17-28-19-11-13-20(14-12-19)30-24-21(9-7-15-25-24)23(27)22-10-8-18-29-22/h7-15,18H,3-6,16-17H2,1-2H3
InChIKeyYTDBTNIZSYRMJO-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.03
Rot. Bonds12

About [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone

[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (PubChem CID 15135687) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
PubChem CID15135687
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1
InChIInChI=1S/C24H28N2O2S2/c1-26(2)16-5-3-4-6-17-28-19-11-13-20(14-12-19)30-24-21(9-7-15-25-24)23(27)22-10-8-18-29-22/h7-15,18H,3-6,16-17H2,1-2H3
InChIKeyYTDBTNIZSYRMJO-UHFFFAOYSA-N
XLogP6.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (CID 15135687) is [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is CN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1.
What is the InChIKey of [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The InChIKey is YTDBTNIZSYRMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-26(2)16-5-3-4-6-17-28-19-11-13-20(14-12-19)30-24-21(9-7-15-25-24)23(27)22-10-8-18-29-22/h7-15,18H,3-6,16-17H2,1-2H3.
What are the key properties of [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone has a molecular weight of 440.63 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 15135687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).