1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone

C19H21N3OS — CID 57236453

IUPAC1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone
SMILESCn1sc2ccccc2n(C(=O)CN2CCCC2)c2ccccc21
InChIInChI=1S/C19H21N3OS/c1-20-15-8-2-3-9-16(15)22(17-10-4-5-11-18(17)24-20)19(23)14-21-12-6-7-13-21/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyKEGAWRVBLJEQCS-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.05
Rot. Bonds2

About 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone

1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 57236453) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone
PubChem CID57236453
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone
SMILESCn1sc2ccccc2n(C(=O)CN2CCCC2)c2ccccc21
InChIInChI=1S/C19H21N3OS/c1-20-15-8-2-3-9-16(15)22(17-10-4-5-11-18(17)24-20)19(23)14-21-12-6-7-13-21/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyKEGAWRVBLJEQCS-UHFFFAOYSA-N
XLogP4.05
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone (CID 57236453) is 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone is Cn1sc2ccccc2n(C(=O)CN2CCCC2)c2ccccc21.
What is the InChIKey of 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is KEGAWRVBLJEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-20-15-8-2-3-9-16(15)22(17-10-4-5-11-18(17)24-20)19(23)14-21-12-6-7-13-21/h2-5,8-11H,6-7,12-14H2,1H3.
What are the key properties of 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone?
1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 339.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylbenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 57236453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).