(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C25H27NO4S — CID 24843250

IUPAC(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2Sc2ccc(C3CC3)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23NS.C4H4O4/c1-22(2)13-5-7-17-18-6-3-4-8-20(18)23-21-12-11-16(14-19(17)21)15-9-10-15;5-3(6)1-2-4(7)8/h3-4,6-8,11-12,14-15H,5,9-10,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-7-;2-1-
InChIKeyMXIDJZQEGINSQP-ULMCPAOSSA-N
MW437.56 g/mol
LogP5.12
Rot. Bonds6

About (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 24843250) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID24843250
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2Sc2ccc(C3CC3)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23NS.C4H4O4/c1-22(2)13-5-7-17-18-6-3-4-8-20(18)23-21-12-11-16(14-19(17)21)15-9-10-15;5-3(6)1-2-4(7)8/h3-4,6-8,11-12,14-15H,5,9-10,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-7-;2-1-
InChIKeyMXIDJZQEGINSQP-ULMCPAOSSA-N
XLogP5.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Pimethixene Maleate
CID 5702167
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
CID 45479734
Thioxanthene-delta(sup 9,gamma)-propylamine, N,N-dimethyl-2-pentyl-, fumarate, hydrate, (Z)-
CID 6444716
Thioxanthene-delta(sup 9,gamma)-propylamine, N,N-dimethyl-2-pentyl-, fumarate, hydrate, (E)-
CID 6444718
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
Piperazine, 1-(8-cyclopropyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6446162
1-Propanamine, N,N-dimethyl-3-(6-fluoro-2-(1-methylethyl)-9H-thioxanthen-9-ylidene)-, (Z)-2-butenedioate (1:1)
CID 6446976
1-Propanamine, N,N-dimethyl-3-(3-ethyl-9H-thioxanthen-9-ylidene)-, (E)-2-butenedioate (1:1)
CID 6448290
Spiro(benzo(b)thiophene-2(3H),4'-piperidine), 1'-methyl-3-(2-methylphenyl)-, (+-)-, (Z)-2-butenedioate (1:1)
CID 6449485
Benzeneethanamine, N,N-dimethyl-2-(phenylthio)-, (Z)-2-butenedioate (1:1)
CID 6449740
Benzeneethanamine, 2-(phenylthio)-N,N,alpha-trimethyl-, (Z)-2-butene dioate (1:1)
CID 6449742

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 24843250) is (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1/c2ccccc2Sc2ccc(C3CC3)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is MXIDJZQEGINSQP-ULMCPAOSSA-N. The full InChI is InChI=1S/C21H23NS.C4H4O4/c1-22(2)13-5-7-17-18-6-3-4-8-20(18)23-21-12-11-16(14-19(17)21)15-9-10-15;5-3(6)1-2-4(7)8/h3-4,6-8,11-12,14-15H,5,9-10,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-7-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 437.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 24843250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).