1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid

C19H23NO4S — CID 5471068

IUPAC1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19NS.C4H4O4/c1-16-15(9-5-2-6-10-15)14-11-12-7-3-4-8-13(12)17-14;5-3(6)1-2-4(7)8/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJFPAFVYNSFTGHK-WLHGVMLRSA-N
MW361.46 g/mol
LogP3.99
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid

1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid (PubChem CID 5471068) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
PubChem CID5471068
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19NS.C4H4O4/c1-16-15(9-5-2-6-10-15)14-11-12-7-3-4-8-13(12)17-14;5-3(6)1-2-4(7)8/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJFPAFVYNSFTGHK-WLHGVMLRSA-N
XLogP3.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid (CID 5471068) is 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid is CNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is JFPAFVYNSFTGHK-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19NS.C4H4O4/c1-16-15(9-5-2-6-10-15)14-11-12-7-3-4-8-13(12)17-14;5-3(6)1-2-4(7)8/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 361.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).