(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine

C20H24N2O6S — CID 70211781

IUPAC(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(c2cc3cc([N+](=O)[O-])ccc3s2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H20N2O2S.C4H4O4/c1-11(2)17-7-5-12(6-8-17)16-10-13-9-14(18(19)20)3-4-15(13)21-16;5-3(6)1-2-4(7)8/h3-4,9-12H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQSCGRHJDNTMON-BTJKTKAUSA-N
MW420.49 g/mol
LogP4.11
Rot. Bonds5

About (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine

(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine (PubChem CID 70211781) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine
PubChem CID70211781
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(c2cc3cc([N+](=O)[O-])ccc3s2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H20N2O2S.C4H4O4/c1-11(2)17-7-5-12(6-8-17)16-10-13-9-14(18(19)20)3-4-15(13)21-16;5-3(6)1-2-4(7)8/h3-4,9-12H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQSCGRHJDNTMON-BTJKTKAUSA-N
XLogP4.11
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine?
The IUPAC name of (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine (CID 70211781) is (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine is CC(C)N1CCC(c2cc3cc([N+](=O)[O-])ccc3s2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine?
The InChIKey is FQSCGRHJDNTMON-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H20N2O2S.C4H4O4/c1-11(2)17-7-5-12(6-8-17)16-10-13-9-14(18(19)20)3-4-15(13)21-16;5-3(6)1-2-4(7)8/h3-4,9-12H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine?
(Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine has a molecular weight of 420.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-(5-nitro-1-benzothiophen-2-yl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 70211781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).