5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide

C18H23N3O3S2 — CID 10644300

IUPAC5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide
SMILESCN1c2ccccc2C(OCCN2CCNCC2)c2sccc2S1(=O)=O
InChIInChI=1S/C18H23N3O3S2/c1-20-15-5-3-2-4-14(15)17(18-16(6-13-25-18)26(20,22)23)24-12-11-21-9-7-19-8-10-21/h2-6,13,17,19H,7-12H2,1H3
InChIKeyAWZPEBSGWIPFHS-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.90
Rot. Bonds4

About 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide

5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide (PubChem CID 10644300) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide.

Molecular Properties

Compound Name5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide
PubChem CID10644300
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide
SMILESCN1c2ccccc2C(OCCN2CCNCC2)c2sccc2S1(=O)=O
InChIInChI=1S/C18H23N3O3S2/c1-20-15-5-3-2-4-14(15)17(18-16(6-13-25-18)26(20,22)23)24-12-11-21-9-7-19-8-10-21/h2-6,13,17,19H,7-12H2,1H3
InChIKeyAWZPEBSGWIPFHS-UHFFFAOYSA-N
XLogP1.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide?
The IUPAC name of 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide (CID 10644300) is 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide.
What is the SMILES notation for 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide?
The canonical SMILES for 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide is CN1c2ccccc2C(OCCN2CCNCC2)c2sccc2S1(=O)=O.
What is the InChIKey of 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide?
The InChIKey is AWZPEBSGWIPFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-20-15-5-3-2-4-14(15)17(18-16(6-13-25-18)26(20,22)23)24-12-11-21-9-7-19-8-10-21/h2-6,13,17,19H,7-12H2,1H3.
What are the key properties of 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide?
5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide has a molecular weight of 393.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide is sourced from PubChem (CID 10644300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).