(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C10H9N3OS2 — CID 135902577

IUPAC(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2cccs2)c2cn[nH]c2N1
InChIInChI=1S/C10H9N3OS2/c14-8-5-16-9(7-2-1-3-15-7)6-4-11-13-10(6)12-8/h1-4,9H,5H2,(H2,11,12,13,14)/t9-/m0/s1
InChIKeyXKWMNDBTIRNFOH-VIFPVBQESA-N
MW251.34 g/mol
LogP2.25
Rot. Bonds1

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

(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135902577) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135902577
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2cccs2)c2cn[nH]c2N1
InChIInChI=1S/C10H9N3OS2/c14-8-5-16-9(7-2-1-3-15-7)6-4-11-13-10(6)12-8/h1-4,9H,5H2,(H2,11,12,13,14)/t9-/m0/s1
InChIKeyXKWMNDBTIRNFOH-VIFPVBQESA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950582
5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
CID 25208143
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669572
4-(2H-chromen-3-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635393
4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654248
(4S)-4-(3-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902367
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669934
(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930997
(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902016
(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901696

Frequently Asked Questions

What is the IUPAC name of (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135902577) is (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@H](c2cccs2)c2cn[nH]c2N1.
What is the InChIKey of (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XKWMNDBTIRNFOH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9N3OS2/c14-8-5-16-9(7-2-1-3-15-7)6-4-11-13-10(6)12-8/h1-4,9H,5H2,(H2,11,12,13,14)/t9-/m0/s1.
What are the key properties of (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 251.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135902577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).