(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine

C30H33NO5S — CID 6444975

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
SMILESCc1ccc(COc2ccc3c(c2)C(CCCN(C)C)c2ccccc2S3)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H29NOS.C4H4O4/c1-19-10-12-20(13-11-19)18-28-21-14-15-26-24(17-21)22(8-6-16-27(2)3)23-7-4-5-9-25(23)29-26;5-3(6)1-2-4(7)8/h4-5,7,9-15,17,22H,6,8,16,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFYUDTBQOFMNQJZ-WLHGVMLRSA-N
MW519.66 g/mol
LogP6.22
Rot. Bonds9

About (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine

(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine (PubChem CID 6444975) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
PubChem CID6444975
Molecular FormulaC30H33NO5S
Molecular Weight519.66 g/mol
Exact Mass519.21
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
SMILESCc1ccc(COc2ccc3c(c2)C(CCCN(C)C)c2ccccc2S3)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H29NOS.C4H4O4/c1-19-10-12-20(13-11-19)18-28-21-14-15-26-24(17-21)22(8-6-16-27(2)3)23-7-4-5-9-25(23)29-26;5-3(6)1-2-4(7)8/h4-5,7,9-15,17,22H,6,8,16,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFYUDTBQOFMNQJZ-WLHGVMLRSA-N
XLogP6.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether
CID 9549681
6-(3-Benzyloxyphenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one
CID 54681404
Thioxanthen-9-ol, 9-(3-(dimethylamino)propyl)-2-((p-methoxybenzyl)oxy)-
CID 208153
Thioxanthen-9-ol, 2-(benzyloxy)-9-(3-(dimethylamino)propyl)-
CID 214057
Thioxanthene-delta(sup 9,gamma)-propylamine, 2-(benzyloxy)-, hydrochloride (Z)-
CID 6444973
Thioxanthene-delta(sup 9,gamma)-propylamine, 2-((o-chlorobenzyl)oxy)-, fumarate (1:1)
CID 6444976
Piperidine, 4-(10,11-dihydro-8-methoxydibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6445040
Piperidine, 4-(7-fluoro-2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448196
Piperidine, 4-(2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448200
Piperidine, 1-(3-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-2-methoxypropyl)-4-phenyl-, (E)-2-butenedioate (1:1)
CID 6448842
3-[4-[4-[[4-Phenylsulfanyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]piperidin-1-yl]propanoic acid
CID 11656487
4-[Bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
CID 54320445

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine (CID 6444975) is (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine is Cc1ccc(COc2ccc3c(c2)C(CCCN(C)C)c2ccccc2S3)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
The InChIKey is FYUDTBQOFMNQJZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H29NOS.C4H4O4/c1-19-10-12-20(13-11-19)18-28-21-14-15-26-24(17-21)22(8-6-16-27(2)3)23-7-4-5-9-25(23)29-26;5-3(6)1-2-4(7)8/h4-5,7,9-15,17,22H,6,8,16,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine?
(E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine has a molecular weight of 519.66 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine is sourced from PubChem (CID 6444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).