(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C16H18N4O4S2 — CID 136854134

IUPAC(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc[nH]c1=O)SCC(=O)N2
InChIInChI=1S/C16H18N4O4S2/c1-9-13-14(11-3-2-5-17-16(11)22)25-7-12(21)18-15(13)20(19-9)10-4-6-26(23,24)8-10/h2-3,5,10,14H,4,6-8H2,1H3,(H,17,22)(H,18,21)/t10-,14-/m1/s1
InChIKeyBTDLWMOTGOVOSP-QMTHXVAHSA-N
MW394.48 g/mol
LogP1.01
Rot. Bonds2

About (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136854134) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136854134
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc[nH]c1=O)SCC(=O)N2
InChIInChI=1S/C16H18N4O4S2/c1-9-13-14(11-3-2-5-17-16(11)22)25-7-12(21)18-15(13)20(19-9)10-4-6-26(23,24)8-10/h2-3,5,10,14H,4,6-8H2,1H3,(H,17,22)(H,18,21)/t10-,14-/m1/s1
InChIKeyBTDLWMOTGOVOSP-QMTHXVAHSA-N
XLogP1.01
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669748
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669728
1-(1,1-dioxothiolan-3-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634137
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669917
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669781
(4S)-4-(2-bromophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800388
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887344
(4S)-4-(2,3-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887831
(4R)-4-(2,3-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887832
(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390067
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(3-methylthiophen-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632528
ethyl 2-[(4R)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854204

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136854134) is (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc[nH]c1=O)SCC(=O)N2.
What is the InChIKey of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is BTDLWMOTGOVOSP-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-9-13-14(11-3-2-5-17-16(11)22)25-7-12(21)18-15(13)20(19-9)10-4-6-26(23,24)8-10/h2-3,5,10,14H,4,6-8H2,1H3,(H,17,22)(H,18,21)/t10-,14-/m1/s1.
What are the key properties of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 394.48 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136854134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).