N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid

C22H30N2O4S — CID 54611499

IUPACN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid
SMILESCNCCCNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2S.C4H4O4/c1-19-12-7-13-20-18(10-5-2-6-11-18)17-14-15-8-3-4-9-16(15)21-17;5-3(6)1-2-4(7)8/h3-4,8-9,14,19-20H,2,5-7,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIHUVUVMNANRQK-WLHGVMLRSA-N
MW418.56 g/mol
LogP3.97
Rot. Bonds8

About N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid

N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid (PubChem CID 54611499) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid
PubChem CID54611499
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid
SMILESCNCCCNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2S.C4H4O4/c1-19-12-7-13-20-18(10-5-2-6-11-18)17-14-15-8-3-4-9-16(15)21-17;5-3(6)1-2-4(7)8/h3-4,8-9,14,19-20H,2,5-7,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIHUVUVMNANRQK-WLHGVMLRSA-N
XLogP3.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The IUPAC name of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid (CID 54611499) is N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid.
What is the SMILES notation for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The canonical SMILES for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid is CNCCCNC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The InChIKey is HIHUVUVMNANRQK-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H26N2S.C4H4O4/c1-19-12-7-13-20-18(10-5-2-6-11-18)17-14-15-8-3-4-9-16(15)21-17;5-3(6)1-2-4(7)8/h3-4,8-9,14,19-20H,2,5-7,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid?
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid has a molecular weight of 418.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 54611499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).