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

C36H43N7O2S2 — CID 158183603

About acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-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;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 158183603) has the molecular formula C36H43N7O2S2 and a molecular weight of 669.92 g/mol. Its IUPAC name is acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

• Compound Name: acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
• PubChem CID: 158183603
• Molecular Formula: C36H43N7O2S2
• Molecular Weight: 669.92 g/mol
• Exact Mass: 669.29
• IUPAC Name: acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
• SMILES: CC(=O)O.Cc1cc2c(s1)Nc1ccccc1N=C2C1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
• InChI: InChI=1S/C18H21N3S.C16H18N4S.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;1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11;1-2(3)4/h3-6,11,13,20H,7-10H2,1-2H3;2-5,10,17,19H,6-9H2,1H3;1H3,(H,3,4)
• InChIKey: BKVQNBGSBCBQOQ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 104.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.92
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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;2-methyl-4-piperazin-1-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;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 158183603) is acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-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;2-methyl-4-piperazin-1-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;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is CC(=O)O.Cc1cc2c(s1)Nc1ccccc1N=C2C1CCN(C)CC1.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1.

What is the InChIKey of acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?

The InChIKey is BKVQNBGSBCBQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.C16H18N4S.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;1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11;1-2(3)4/h3-6,11,13,20H,7-10H2,1-2H3;2-5,10,17,19H,6-9H2,1H3;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;2-methyl-4-piperazin-1-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;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 669.92 g/mol, XLogP of 7.76, 1 rotatable bonds, 4 hydrogen bond donors, and 10 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;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 158183603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).