(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone

C23H30N2O6S — CID 70091745

IUPAC(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCc1ccc(C(=O)c2cccs2)c(OCCCCCCN(C)C)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H26N2O2S.C4H4O4/c1-15-10-11-16(18(22)17-9-8-14-24-17)19(20-15)23-13-7-5-4-6-12-21(2)3;5-3(6)1-2-4(7)8/h8-11,14H,4-7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFXLPWHGNCRNLDC-BTJKTKAUSA-N
MW462.57 g/mol
LogP3.90
Rot. Bonds12

About (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone

(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone (PubChem CID 70091745) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone
PubChem CID70091745
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCc1ccc(C(=O)c2cccs2)c(OCCCCCCN(C)C)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H26N2O2S.C4H4O4/c1-15-10-11-16(18(22)17-9-8-14-24-17)19(20-15)23-13-7-5-4-6-12-21(2)3;5-3(6)1-2-4(7)8/h8-11,14H,4-7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFXLPWHGNCRNLDC-BTJKTKAUSA-N
XLogP3.90
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
CID 70088333
but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone
CID 70091988
6-methyl-2-(2-thiophen-2-ylethoxy)pyridine-3-carboxylic acid
CID 62702609
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-(thiophene-2-carbonyl)benzamide
CID 86898714
2-[3-(dimethylamino)propoxy]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916311
but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
CID 3070798
(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid
CID 22684541
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7525208
[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone
CID 139658676
(5-methyl-2-propoxyphenyl)-thiophen-2-ylmethanone
CID 82051969

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone?
The IUPAC name of (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone (CID 70091745) is (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone is Cc1ccc(C(=O)c2cccs2)c(OCCCCCCN(C)C)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone?
The InChIKey is FXLPWHGNCRNLDC-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H26N2O2S.C4H4O4/c1-15-10-11-16(18(22)17-9-8-14-24-17)19(20-15)23-13-7-5-4-6-12-21(2)3;5-3(6)1-2-4(7)8/h8-11,14H,4-7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone?
(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone has a molecular weight of 462.57 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 70091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).