[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate

C28H33N4O2S+ — CID 135998153

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C28H33N4O2S/c1-20-18-22-25(29-23-12-8-9-13-24(23)30-26(22)35-20)31-14-16-32(4,17-15-31)19-34-27(33)28(2,3)21-10-6-5-7-11-21/h5-13,18,30H,14-17,19H2,1-4H3/q+1
InChIKeyLBYHSMCUIWHFPU-UHFFFAOYSA-N
MW489.67 g/mol
LogP5.43
Rot. Bonds4

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate (PubChem CID 135998153) has the molecular formula C28H33N4O2S+ and a molecular weight of 489.67 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate
PubChem CID135998153
Molecular FormulaC28H33N4O2S+
Molecular Weight489.67 g/mol
Exact Mass489.23
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C28H33N4O2S/c1-20-18-22-25(29-23-12-8-9-13-24(23)30-26(22)35-20)31-14-16-32(4,17-15-31)19-34-27(33)28(2,3)21-10-6-5-7-11-21/h5-13,18,30H,14-17,19H2,1-4H3/q+1
InChIKeyLBYHSMCUIWHFPU-UHFFFAOYSA-N
XLogP5.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate?
The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate (CID 135998153) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate?
The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C(C)(C)c2ccccc2)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate?
The InChIKey is LBYHSMCUIWHFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4O2S/c1-20-18-22-25(29-23-12-8-9-13-24(23)30-26(22)35-20)31-14-16-32(4,17-15-31)19-34-27(33)28(2,3)21-10-6-5-7-11-21/h5-13,18,30H,14-17,19H2,1-4H3/q+1.
What are the key properties of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate has a molecular weight of 489.67 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 135998153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).