(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H17N3O4S — CID 135930997

IUPAC(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)cc(OC)c1OC
InChIInChI=1S/C15H17N3O4S/c1-20-10-4-8(5-11(21-2)13(10)22-3)14-9-6-16-18-15(9)17-12(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19)/t14-/m1/s1
InChIKeyNSULXLVAWAOMIE-CQSZACIVSA-N
MW335.39 g/mol
LogP2.21
Rot. Bonds4

About (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135930997) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135930997
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)cc(OC)c1OC
InChIInChI=1S/C15H17N3O4S/c1-20-10-4-8(5-11(21-2)13(10)22-3)14-9-6-16-18-15(9)17-12(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19)/t14-/m1/s1
InChIKeyNSULXLVAWAOMIE-CQSZACIVSA-N
XLogP2.21
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

(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
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135656123
4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669688
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
(4S)-4-(3-propan-2-yloxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902367
(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901696
4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654397
(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902016
(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902577
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950582
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669934

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135930997) is (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@H]2SCC(=O)Nc3[nH]ncc32)cc(OC)c1OC.
What is the InChIKey of (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NSULXLVAWAOMIE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-20-10-4-8(5-11(21-2)13(10)22-3)14-9-6-16-18-15(9)17-12(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19)/t14-/m1/s1.
What are the key properties of (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 335.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135930997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).