(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine

C22H33NO4S — CID 18357407

IUPAC(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine
SMILESCCN(CC)CCC(c1ccccc1)C1CCCCS1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29NS.C4H4O4/c1-3-19(4-2)14-13-17(16-10-6-5-7-11-16)18-12-8-9-15-20-18;5-3(6)1-2-4(7)8/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXIHJFNPEJCRVFN-WLHGVMLRSA-N
MW407.58 g/mol
LogP4.50
Rot. Bonds9

About (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine

(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine (PubChem CID 18357407) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine
PubChem CID18357407
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine
SMILESCCN(CC)CCC(c1ccccc1)C1CCCCS1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29NS.C4H4O4/c1-3-19(4-2)14-13-17(16-10-6-5-7-11-16)18-12-8-9-15-20-18;5-3(6)1-2-4(7)8/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXIHJFNPEJCRVFN-WLHGVMLRSA-N
XLogP4.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine (CID 18357407) is (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine is CCN(CC)CCC(c1ccccc1)C1CCCCS1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine?
The InChIKey is XIHJFNPEJCRVFN-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H29NS.C4H4O4/c1-3-19(4-2)14-13-17(16-10-6-5-7-11-16)18-12-8-9-15-20-18;5-3(6)1-2-4(7)8/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine?
(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine has a molecular weight of 407.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine is sourced from PubChem (CID 18357407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).