(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid

C23H23ClN4O6S — CID 159608231

IUPAC(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H19ClN4O2S.C4H4O4/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26;5-3(6)1-2-4(7)8/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMMIRKZKXRXDWMX-BTJKTKAUSA-N
MW518.98 g/mol
LogP3.83
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid

(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 159608231) has the molecular formula C23H23ClN4O6S and a molecular weight of 518.98 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID159608231
Molecular FormulaC23H23ClN4O6S
Molecular Weight518.98 g/mol
Exact Mass518.10
IUPAC Name(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H19ClN4O2S.C4H4O4/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26;5-3(6)1-2-4(7)8/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMMIRKZKXRXDWMX-BTJKTKAUSA-N
XLogP3.83
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid (CID 159608231) is (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)/C=C\C(=O)O.O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MMIRKZKXRXDWMX-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H19ClN4O2S.C4H4O4/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26;5-3(6)1-2-4(7)8/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 518.98 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 159608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).