benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

C24H26N4O2S — CID 135524955

IUPACbenzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C17H20N4S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-6,11,19H,7-10H2,1-2H3;1-5H,(H,8,9)
InChIKeyCQCVGXWYFQCZKX-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.82
Rot. Bonds1

About benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135524955) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Namebenzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135524955
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Namebenzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C17H20N4S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-6,11,19H,7-10H2,1-2H3;1-5H,(H,8,9)
InChIKeyCQCVGXWYFQCZKX-UHFFFAOYSA-N
XLogP4.82
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135524955) is benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is CQCVGXWYFQCZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-6,11,19H,7-10H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 434.57 g/mol, XLogP of 4.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).