[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C18H21N3O4S — CID 55449762

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1
InChIInChI=1S/C18H21N3O4S/c1-12-9-10-21(14-5-3-4-6-15(14)26-12)17(23)11-25-18(24)13-7-8-16(22)20(2)19-13/h3-6,12H,7-11H2,1-2H3
InChIKeyBIFKTYUNBXSJSF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.06
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 55449762) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID55449762
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1
InChIInChI=1S/C18H21N3O4S/c1-12-9-10-21(14-5-3-4-6-15(14)26-12)17(23)11-25-18(24)13-7-8-16(22)20(2)19-13/h3-6,12H,7-11H2,1-2H3
InChIKeyBIFKTYUNBXSJSF-UHFFFAOYSA-N
XLogP2.06
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 55449762) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CC1CCN(C(=O)COC(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is BIFKTYUNBXSJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-9-10-21(14-5-3-4-6-15(14)26-12)17(23)11-25-18(24)13-7-8-16(22)20(2)19-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 55449762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).