(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H13N3O2S — CID 135902016

IUPAC(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC#CCOc1cccc([C@@H]2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C15H13N3O2S/c1-2-6-20-11-5-3-4-10(7-11)14-12-8-16-18-15(12)17-13(19)9-21-14/h1,3-5,7-8,14H,6,9H2,(H2,16,17,18,19)/t14-/m0/s1
InChIKeyVHVMBLBQJGZBQG-AWEZNQCLSA-N
MW299.36 g/mol
LogP2.20
Rot. Bonds3

About (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135902016) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135902016
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC#CCOc1cccc([C@@H]2SCC(=O)Nc3[nH]ncc32)c1
InChIInChI=1S/C15H13N3O2S/c1-2-6-20-11-5-3-4-10(7-11)14-12-8-16-18-15(12)17-13(19)9-21-14/h1,3-5,7-8,14H,6,9H2,(H2,16,17,18,19)/t14-/m0/s1
InChIKeyVHVMBLBQJGZBQG-AWEZNQCLSA-N
XLogP2.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135902016) is (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is C#CCOc1cccc([C@@H]2SCC(=O)Nc3[nH]ncc32)c1.
What is the InChIKey of (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VHVMBLBQJGZBQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-6-20-11-5-3-4-10(7-11)14-12-8-16-18-15(12)17-13(19)9-21-14/h1,3-5,7-8,14H,6,9H2,(H2,16,17,18,19)/t14-/m0/s1.
What are the key properties of (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 299.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135902016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).