(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C22H23N3O2S — CID 135701705

IUPAC(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(COc2ccc([C@H]3S[C@@H](C)C(=O)Nc4n[nH]c(C)c43)cc2)c1
InChIInChI=1S/C22H23N3O2S/c1-13-5-4-6-16(11-13)12-27-18-9-7-17(8-10-18)20-19-14(2)24-25-21(19)23-22(26)15(3)28-20/h4-11,15,20H,12H2,1-3H3,(H2,23,24,25,26)/t15-,20+/m0/s1
InChIKeyUCHWIYCNBSNFAQ-MGPUTAFESA-N
MW393.51 g/mol
LogP4.77
Rot. Bonds4

About (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701705) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701705
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(COc2ccc([C@H]3S[C@@H](C)C(=O)Nc4n[nH]c(C)c43)cc2)c1
InChIInChI=1S/C22H23N3O2S/c1-13-5-4-6-16(11-13)12-27-18-9-7-17(8-10-18)20-19-14(2)24-25-21(19)23-22(26)15(3)28-20/h4-11,15,20H,12H2,1-3H3,(H2,23,24,25,26)/t15-,20+/m0/s1
InChIKeyUCHWIYCNBSNFAQ-MGPUTAFESA-N
XLogP4.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701705) is (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1cccc(COc2ccc([C@H]3S[C@@H](C)C(=O)Nc4n[nH]c(C)c43)cc2)c1.
What is the InChIKey of (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is UCHWIYCNBSNFAQ-MGPUTAFESA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-13-5-4-6-16(11-13)12-27-18-9-7-17(8-10-18)20-19-14(2)24-25-21(19)23-22(26)15(3)28-20/h4-11,15,20H,12H2,1-3H3,(H2,23,24,25,26)/t15-,20+/m0/s1.
What are the key properties of (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 393.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).