(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

C21H24N4O4S — CID 139197132

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHFYPPZVCXUKJX-BTJKTKAUSA-N
MW428.51 g/mol
LogP0.40
Rot. Bonds2

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 139197132) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID139197132
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHFYPPZVCXUKJX-BTJKTKAUSA-N
XLogP0.40
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 139197132) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is MHFYPPZVCXUKJX-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H20N4S.C4H4O4/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-3(6)1-2-4(7)8/h3-6,11,19H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 428.51 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 139197132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).