(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

C22H23NO4S — CID 70574226

IUPAC(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NS.C4H4O4/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19;5-3(6)1-2-4(7)8/h2-9,13,16H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,16+;/m1./s1
InChIKeyXANQXPOZWMVVQH-UQBGPEHISA-N
MW397.50 g/mol
LogP4.07
Rot. Bonds2

About (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (PubChem CID 70574226) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
PubChem CID70574226
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NS.C4H4O4/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19;5-3(6)1-2-4(7)8/h2-9,13,16H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,16+;/m1./s1
InChIKeyXANQXPOZWMVVQH-UQBGPEHISA-N
XLogP4.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.07
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;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The IUPAC name of (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (CID 70574226) is (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The canonical SMILES for (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is CN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The InChIKey is XANQXPOZWMVVQH-UQBGPEHISA-N. The full InChI is InChI=1S/C18H19NS.C4H4O4/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19;5-3(6)1-2-4(7)8/h2-9,13,16H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,16+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene has a molecular weight of 397.50 g/mol, XLogP of 4.07, 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;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is sourced from PubChem (CID 70574226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).