(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone

C24H28N2O5S — CID 23039550

IUPAC(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2OS.C4H4O4/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21;5-3(6)1-2-4(7)8/h1-4,8,12,15-16H,5-7,9-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVNQRHFRXQVWBN-WLHGVMLRSA-N
MW456.56 g/mol
LogP3.37
Rot. Bonds5

About (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone

(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 23039550) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID23039550
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2OS.C4H4O4/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21;5-3(6)1-2-4(7)8/h1-4,8,12,15-16H,5-7,9-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVNQRHFRXQVWBN-WLHGVMLRSA-N
XLogP3.37
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 23039552
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063
[4-(piperidin-4-ylmethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 119930739
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108615
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
thiophen-3-yl-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786843
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 23039550) is (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone is O=C(O)/C=C/C(=O)O.O=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is HVNQRHFRXQVWBN-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2OS.C4H4O4/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21;5-3(6)1-2-4(7)8/h1-4,8,12,15-16H,5-7,9-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 456.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 23039550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).