(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

C20H19NO4S — CID 13167703

IUPAC(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
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)CC1CNCc3cccc(c31)S2
InChIInChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQSBMUTIZCLBU-BTJKTKAUSA-N
MW369.44 g/mol
LogP3.29
Rot. Bonds2

About (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

(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 (PubChem CID 13167703) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID13167703
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(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
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)CC1CNCc3cccc(c31)S2
InChIInChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQSBMUTIZCLBU-BTJKTKAUSA-N
XLogP3.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)/C=C\C(=O)O.c1ccc2c(c1)CC1CNCc3cccc(c31)S2.
What is the InChIKey of (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?
The InChIKey is AQQSBMUTIZCLBU-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (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?
(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 has a molecular weight of 369.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 13167703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).