(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene

C21H21NO4S — CID 13167704

IUPAC(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILESCN1Cc2cccc3c2C(Cc2ccccc2S3)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H17NS.C4H4O4/c1-18-10-13-6-4-8-16-17(13)14(11-18)9-12-5-2-3-7-15(12)19-16;5-3(6)1-2-4(7)8/h2-8,14H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDFRTVFKMDZGREV-BTJKTKAUSA-N
MW383.47 g/mol
LogP3.63
Rot. Bonds2

About (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene

(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene (PubChem CID 13167704) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
PubChem CID13167704
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILESCN1Cc2cccc3c2C(Cc2ccccc2S3)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H17NS.C4H4O4/c1-18-10-13-6-4-8-16-17(13)14(11-18)9-12-5-2-3-7-15(12)19-16;5-3(6)1-2-4(7)8/h2-8,14H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDFRTVFKMDZGREV-BTJKTKAUSA-N
XLogP3.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pimethixene Maleate
CID 5702167
Methiothepin Maleate
CID 5358812
(E)-3-(3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 5351087
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945751
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The IUPAC name of (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene (CID 13167704) is (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The canonical SMILES for (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene is CN1Cc2cccc3c2C(Cc2ccccc2S3)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The InChIKey is DFRTVFKMDZGREV-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H17NS.C4H4O4/c1-18-10-13-6-4-8-16-17(13)14(11-18)9-12-5-2-3-7-15(12)19-16;5-3(6)1-2-4(7)8/h2-8,14H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene has a molecular weight of 383.47 g/mol, XLogP of 3.63, 2 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;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene is sourced from PubChem (CID 13167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).