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

C20H25N3O2S — CID 136660723

IUPACacetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC(=O)O.Cc1cc2c(s1)Nc1ccccc1N=C2C1CCN(C)CC1
InChIInChI=1S/C18H21N3S.C2H4O2/c1-12-11-14-17(13-7-9-21(2)10-8-13)19-15-5-3-4-6-16(15)20-18(14)22-12;1-2(3)4/h3-6,11,13,20H,7-10H2,1-2H3;1H3,(H,3,4)
InChIKeyYBQPYBRJPNYQMF-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.67
Rot. Bonds1

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

acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 136660723) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Nameacetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID136660723
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Nameacetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC(=O)O.Cc1cc2c(s1)Nc1ccccc1N=C2C1CCN(C)CC1
InChIInChI=1S/C18H21N3S.C2H4O2/c1-12-11-14-17(13-7-9-21(2)10-8-13)19-15-5-3-4-6-16(15)20-18(14)22-12;1-2(3)4/h3-6,11,13,20H,7-10H2,1-2H3;1H3,(H,3,4)
InChIKeyYBQPYBRJPNYQMF-UHFFFAOYSA-N
XLogP4.67
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-4-(4-methyl-1-piperazinyl)-, maleate
CID 135754381
Olanzapine acetic acid
CID 136375388
7-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136085787
7-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]piperazin-2-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136340138
2-ethyl-7-fluoro-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136468041
Olanzapine methanol hydrate
CID 137231952
Olanzapine-Maleic acid 1:1
CID 139197132
3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523848
Olanzapine Impurity 57
CID 176476754
2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 22393238
(E)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135430168
(Z)-but-2-enedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135462041

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 136660723) is acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CC(=O)O.Cc1cc2c(s1)Nc1ccccc1N=C2C1CCN(C)CC1.
What is the InChIKey of acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is YBQPYBRJPNYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.C2H4O2/c1-12-11-14-17(13-7-9-21(2)10-8-13)19-15-5-3-4-6-16(15)20-18(14)22-12;1-2(3)4/h3-6,11,13,20H,7-10H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 371.51 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 136660723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).