(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine

C27H26ClNO5S — CID 6444976

IUPAC(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
SMILESNCCCC1c2ccccc2Sc2ccc(OCc3ccccc3Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H22ClNOS.C4H4O4/c24-21-9-3-1-6-16(21)15-26-17-11-12-23-20(14-17)18(8-5-13-25)19-7-2-4-10-22(19)27-23;5-3(6)1-2-4(7)8/h1-4,6-7,9-12,14,18H,5,8,13,15,25H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTWDCXZDDZPZFJB-WLHGVMLRSA-N
MW512.03 g/mol
LogP5.97
Rot. Bonds8

About (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine

(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine (PubChem CID 6444976) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
PubChem CID6444976
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
SMILESNCCCC1c2ccccc2Sc2ccc(OCc3ccccc3Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H22ClNOS.C4H4O4/c24-21-9-3-1-6-16(21)15-26-17-11-12-23-20(14-17)18(8-5-13-25)19-7-2-4-10-22(19)27-23;5-3(6)1-2-4(7)8/h1-4,6-7,9-12,14,18H,5,8,13,15,25H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTWDCXZDDZPZFJB-WLHGVMLRSA-N
XLogP5.97
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine (CID 6444976) is (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine is NCCCC1c2ccccc2Sc2ccc(OCc3ccccc3Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The InChIKey is TWDCXZDDZPZFJB-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H22ClNOS.C4H4O4/c24-21-9-3-1-6-16(21)15-26-17-11-12-23-20(14-17)18(8-5-13-25)19-7-2-4-10-22(19)27-23;5-3(6)1-2-4(7)8/h1-4,6-7,9-12,14,18H,5,8,13,15,25H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
(E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine has a molecular weight of 512.03 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[2-[(2-chlorophenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine is sourced from PubChem (CID 6444976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).