but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine

C23H25NO4S — CID 3087406

IUPACbut-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine
SMILESCN(C)CC12Cc3ccccc3C(C1)Sc1ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21NS.C4H4O4/c1-20(2)13-19-11-14-7-3-4-8-15(14)18(12-19)21-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZXQRRHDIIXTSBZ-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.99
Rot. Bonds4

About but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine

but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine (PubChem CID 3087406) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine
PubChem CID3087406
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine
SMILESCN(C)CC12Cc3ccccc3C(C1)Sc1ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21NS.C4H4O4/c1-20(2)13-19-11-14-7-3-4-8-15(14)18(12-19)21-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZXQRRHDIIXTSBZ-UHFFFAOYSA-N
XLogP3.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine with MolForge

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Related Compounds

(Z)-but-2-enedioic acid;9-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 67946582
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
2-(1a,6-dihydro-1H-cyclopropa[a]inden-6a-yl)-2-methylpropanoic acid
CID 11413282
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
CID 6448356
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
CID 5477052
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 20840126
(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
CID 152750392
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 70980846
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
(Z)-but-2-enedioic acid;N,N-dimethyl-1-[3-[(2-methylphenoxy)methyl]oxetan-3-yl]methanamine
CID 6438272

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine (CID 3087406) is but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine is CN(C)CC12Cc3ccccc3C(C1)Sc1ccccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine?
The InChIKey is ZXQRRHDIIXTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS.C4H4O4/c1-20(2)13-19-11-14-7-3-4-8-15(14)18(12-19)21-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine?
but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine has a molecular weight of 411.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-1-(8-thiatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-1-yl)methanamine is sourced from PubChem (CID 3087406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).