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

C28H32N2O6S2 — CID 70088333

IUPACbut-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H28N2O2S2.C4H4O4/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;5-3(6)1-2-4(7)8/h7-15,18H,3-6,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQRNZYVFVZDNGKI-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.74
Rot. Bonds14

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

but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (PubChem CID 70088333) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
PubChem CID70088333
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC Namebut-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H28N2O2S2.C4H4O4/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;5-3(6)1-2-4(7)8/h7-15,18H,3-6,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQRNZYVFVZDNGKI-UHFFFAOYSA-N
XLogP5.74
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The IUPAC name of but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone (CID 70088333) is but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone.
What is the SMILES notation for but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The canonical SMILES for but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is CN(C)CCCCCCOc1ccc(Sc2ncccc2C(=O)c2cccs2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
The InChIKey is QRNZYVFVZDNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2.C4H4O4/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;5-3(6)1-2-4(7)8/h7-15,18H,3-6,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone?
but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone has a molecular weight of 556.71 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 70088333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).