(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H15N3O5S — CID 135968794

IUPAC(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)c(OC)c2c1OCO2
InChIInChI=1S/C15H15N3O5S/c1-20-9-3-7(11(21-2)13-12(9)22-6-23-13)14-8-4-16-18-15(8)17-10(19)5-24-14/h3-4,14H,5-6H2,1-2H3,(H2,16,17,18,19)/t14-/m1/s1
InChIKeyLOEFBSZILBCOPX-CQSZACIVSA-N
MW349.37 g/mol
LogP1.93
Rot. Bonds3

About (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135968794) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135968794
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)c(OC)c2c1OCO2
InChIInChI=1S/C15H15N3O5S/c1-20-9-3-7(11(21-2)13-12(9)22-6-23-13)14-8-4-16-18-15(8)17-10(19)5-24-14/h3-4,14H,5-6H2,1-2H3,(H2,16,17,18,19)/t14-/m1/s1
InChIKeyLOEFBSZILBCOPX-CQSZACIVSA-N
XLogP1.93
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135968794) is (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)c(OC)c2c1OCO2.
What is the InChIKey of (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LOEFBSZILBCOPX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-20-9-3-7(11(21-2)13-12(9)22-6-23-13)14-8-4-16-18-15(8)17-10(19)5-24-14/h3-4,14H,5-6H2,1-2H3,(H2,16,17,18,19)/t14-/m1/s1.
What are the key properties of (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 349.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135968794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).