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

C17H19N3O4S2 — CID 136669917

IUPAC(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cccc(O)c1)SCC(=O)N2
InChIInChI=1S/C17H19N3O4S2/c1-10-15-16(11-3-2-4-13(21)7-11)25-8-14(22)18-17(15)20(19-10)12-5-6-26(23,24)9-12/h2-4,7,12,16,21H,5-6,8-9H2,1H3,(H,18,22)/t12-,16+/m1/s1
InChIKeyLDOOEIRBLDHQIR-WBMJQRKESA-N
MW393.49 g/mol
LogP2.03
Rot. Bonds2

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

(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669917) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669917
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cccc(O)c1)SCC(=O)N2
InChIInChI=1S/C17H19N3O4S2/c1-10-15-16(11-3-2-4-13(21)7-11)25-8-14(22)18-17(15)20(19-10)12-5-6-26(23,24)9-12/h2-4,7,12,16,21H,5-6,8-9H2,1H3,(H,18,22)/t12-,16+/m1/s1
InChIKeyLDOOEIRBLDHQIR-WBMJQRKESA-N
XLogP2.03
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-[(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)-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
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
(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
4-(3-chloro-4-hydroxyphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632932
(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807467
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632756
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (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) is (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-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]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cccc(O)c1)SCC(=O)N2.
What is the InChIKey of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LDOOEIRBLDHQIR-WBMJQRKESA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-10-15-16(11-3-2-4-13(21)7-11)25-8-14(22)18-17(15)20(19-10)12-5-6-26(23,24)9-12/h2-4,7,12,16,21H,5-6,8-9H2,1H3,(H,18,22)/t12-,16+/m1/s1.
What are the key properties of (4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 393.49 g/mol, XLogP of 2.03, 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]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).