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

C14H13Cl2N3OS — CID 135701981

IUPAC(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1cccc(Cl)c1Cl)S[C@H](C)C(=O)N2
InChIInChI=1S/C14H13Cl2N3OS/c1-6-10-12(8-4-3-5-9(15)11(8)16)21-7(2)14(20)17-13(10)19-18-6/h3-5,7,12H,1-2H3,(H2,17,18,19,20)/t7-,12+/m1/s1
InChIKeyCAYCNNAUTLTMPL-KRTXAFLBSA-N
MW342.25 g/mol
LogP4.19
Rot. Bonds1

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

(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701981) has the molecular formula C14H13Cl2N3OS and a molecular weight of 342.25 g/mol. Its IUPAC name is (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701981
Molecular FormulaC14H13Cl2N3OS
Molecular Weight342.25 g/mol
Exact Mass341.02
IUPAC Name(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1cccc(Cl)c1Cl)S[C@H](C)C(=O)N2
InChIInChI=1S/C14H13Cl2N3OS/c1-6-10-12(8-4-3-5-9(15)11(8)16)21-7(2)14(20)17-13(10)19-18-6/h3-5,7,12H,1-2H3,(H2,17,18,19,20)/t7-,12+/m1/s1
InChIKeyCAYCNNAUTLTMPL-KRTXAFLBSA-N
XLogP4.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6S)-4-(2-methoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701616
(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,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701521
4-(2,4-difluorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505460
(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)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250
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
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
(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
(4R,6S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701723
(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

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701981) is (4R,6R)-4-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@H](c1cccc(Cl)c1Cl)S[C@H](C)C(=O)N2.
What is the InChIKey of (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is CAYCNNAUTLTMPL-KRTXAFLBSA-N. The full InChI is InChI=1S/C14H13Cl2N3OS/c1-6-10-12(8-4-3-5-9(15)11(8)16)21-7(2)14(20)17-13(10)19-18-6/h3-5,7,12H,1-2H3,(H2,17,18,19,20)/t7-,12+/m1/s1.
What are the key properties of (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 342.25 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).