but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone

C24H30N2O6S — CID 70091988

IUPACbut-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CC1CCC(COc2ncccc2C(=O)c2cccs2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H26N2O2S.C4H4O4/c1-22(2)13-15-7-9-16(10-8-15)14-24-20-17(5-3-11-21-20)19(23)18-6-4-12-25-18;5-3(6)1-2-4(7)8/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGCRXAYQXCZXDMY-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.83
Rot. Bonds9

About but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone

but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone (PubChem CID 70091988) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone
PubChem CID70091988
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Namebut-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone
SMILESCN(C)CC1CCC(COc2ncccc2C(=O)c2cccs2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H26N2O2S.C4H4O4/c1-22(2)13-15-7-9-16(10-8-15)14-24-20-17(5-3-11-21-20)19(23)18-6-4-12-25-18;5-3(6)1-2-4(7)8/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGCRXAYQXCZXDMY-UHFFFAOYSA-N
XLogP3.83
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;[2-[6-(dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone
CID 70091745
but-2-enedioic acid;[2-[4-[6-(dimethylamino)hexoxy]phenyl]sulfanyl-3-pyridinyl]-thiophen-2-ylmethanone
CID 70088333
2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 60965985
ethyl 2-(piperidin-4-ylmethoxy)pyridine-3-carboxylate
CID 62348531
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
(3-ethyl-2-pyridinyl)-thiophen-2-ylmethanone
CID 82730250
2-(cyclopropylmethoxy)-3-propan-2-ylpyridine
CID 164786458
[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 110411541
cyclopropyl-[4-[(3-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]methanone
CID 126872697
2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]oxypyridine-3-carboxamide
CID 91904278
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
2-(piperidin-3-ylmethoxy)pyridine-3-carboxamide
CID 55065117

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone?
The IUPAC name of but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone (CID 70091988) is but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone.
What is the SMILES notation for but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone?
The canonical SMILES for but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone is CN(C)CC1CCC(COc2ncccc2C(=O)c2cccs2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone?
The InChIKey is GCRXAYQXCZXDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C4H4O4/c1-22(2)13-15-7-9-16(10-8-15)14-24-20-17(5-3-11-21-20)19(23)18-6-4-12-25-18;5-3(6)1-2-4(7)8/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone?
but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone has a molecular weight of 474.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[2-[[4-[(dimethylamino)methyl]cyclohexyl]methoxy]-3-pyridinyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 70091988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).