(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C16H19N3O3S — CID 135701644

IUPAC(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)ccc1O
InChIInChI=1S/C16H19N3O3S/c1-4-22-12-7-10(5-6-11(12)20)14-13-8(2)18-19-15(13)17-16(21)9(3)23-14/h5-7,9,14,20H,4H2,1-3H3,(H2,17,18,19,21)/t9-,14-/m1/s1
InChIKeySVANCIKOOLOQEK-YMTOWFKASA-N
MW333.41 g/mol
LogP2.99
Rot. Bonds3

About (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701644) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701644
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)ccc1O
InChIInChI=1S/C16H19N3O3S/c1-4-22-12-7-10(5-6-11(12)20)14-13-8(2)18-19-15(13)17-16(21)9(3)23-14/h5-7,9,14,20H,4H2,1-3H3,(H2,17,18,19,21)/t9-,14-/m1/s1
InChIKeySVANCIKOOLOQEK-YMTOWFKASA-N
XLogP2.99
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,6S)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701643
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505479
(4S,6S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701753
4-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505500
(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701521
methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
CID 135701666
4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505507
(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701552
(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701542
(4S,6S)-4-(2-methoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701616
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3,5-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 51426385
4-(2,4-difluorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505460

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701644) is (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is CCOc1cc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)ccc1O.
What is the InChIKey of (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is SVANCIKOOLOQEK-YMTOWFKASA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-22-12-7-10(5-6-11(12)20)14-13-8(2)18-19-15(13)17-16(21)9(3)23-14/h5-7,9,14,20H,4H2,1-3H3,(H2,17,18,19,21)/t9-,14-/m1/s1.
What are the key properties of (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 333.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).