(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one

C22H28N2O5S — CID 118718308

IUPAC(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c2c(ccc1=O)C(NCCc1cccs1)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2OS.C4H4O4/c1-2-12-20-17-7-3-6-16(15(17)8-9-18(20)21)19-11-10-14-5-4-13-22-14;5-3(6)1-2-4(7)8/h4-5,8-9,13,16,19H,2-3,6-7,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYIWAAGLSJCKQA-WLHGVMLRSA-N
MW432.54 g/mol
LogP3.24
Rot. Bonds8

About (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one

(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 118718308) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID118718308
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCn1c2c(ccc1=O)C(NCCc1cccs1)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2OS.C4H4O4/c1-2-12-20-17-7-3-6-16(15(17)8-9-18(20)21)19-11-10-14-5-4-13-22-14;5-3(6)1-2-4(7)8/h4-5,8-9,13,16,19H,2-3,6-7,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYIWAAGLSJCKQA-WLHGVMLRSA-N
XLogP3.24
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene
CID 57399178
1-(Cyclopropylmethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 118744766
1-(Cyclopropylmethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 118744765
1-Propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 10064373
1-(2-Methoxyethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155825290
1-[2-(Dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830787
1-(2-Methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155845893
1-[2-(Dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155851570
N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-6-yl)-2-thiophen-2-ylacetamide
CID 131648407
N-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl)-2-thiophen-2-ylacetamide
CID 131649190
N-(2-oxo-1-prop-2-enyl-5,6,7,8-tetrahydroquinolin-6-yl)-2-thiophen-2-ylacetamide
CID 131659491
1-butyl-2-oxo-N-(2-thiophen-2-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587709

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one (CID 118718308) is (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one is CCCn1c2c(ccc1=O)C(NCCc1cccs1)CCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is MYIWAAGLSJCKQA-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H24N2OS.C4H4O4/c1-2-12-20-17-7-3-6-16(15(17)8-9-18(20)21)19-11-10-14-5-4-13-22-14;5-3(6)1-2-4(7)8/h4-5,8-9,13,16,19H,2-3,6-7,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one?
(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 432.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 118718308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).