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

C23H25ClN4O6S — CID 158957856

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

(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;molecular hydrogen (PubChem CID 158957856) has the molecular formula C23H25ClN4O6S and a molecular weight of 521.00 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 hydrogen.

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;molecular hydrogen
• PubChem CID: 158957856
• Molecular Formula: C23H25ClN4O6S
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.12
• IUPAC Name: (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;molecular hydrogen
• SMILES: O=C(O)/C=C\C(=O)O.O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.[H][H]
• InChI: InChI=1S/C19H19ClN4O2S.C4H4O4.H2/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);1H/b;2-1-
• InChIKey: KQLJXZYOLVDTCV-FJOGWHKWSA-N
• XLogP: 4.08
• TPSA: 152.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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;molecular hydrogen?

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;molecular hydrogen (CID 158957856) is (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;molecular hydrogen.

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;molecular hydrogen?

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;molecular hydrogen is O=C(O)/C=C\C(=O)O.O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.[H][H].

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;molecular hydrogen?

The InChIKey is KQLJXZYOLVDTCV-FJOGWHKWSA-N. The full InChI is InChI=1S/C19H19ClN4O2S.C4H4O4.H2/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);1H/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;molecular hydrogen?

(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid;molecular hydrogen has a molecular weight of 521.00 g/mol, XLogP of 4.08, 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;molecular hydrogen is sourced from PubChem (CID 158957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).