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

C21H20ClN3O2S — CID 135701727

IUPAC(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)S[C@@H](C)C(=O)N2
InChIInChI=1S/C21H20ClN3O2S/c1-12-18-19(28-13(2)21(26)23-20(18)25-24-12)14-7-9-16(10-8-14)27-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11H2,1-2H3,(H2,23,24,25,26)/t13-,19+/m0/s1
InChIKeyIPRWWYKLQATODP-ORAYPTAESA-N
MW413.93 g/mol
LogP5.11
Rot. Bonds4

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

(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701727) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701727
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)S[C@@H](C)C(=O)N2
InChIInChI=1S/C21H20ClN3O2S/c1-12-18-19(28-13(2)21(26)23-20(18)25-24-12)14-7-9-16(10-8-14)27-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11H2,1-2H3,(H2,23,24,25,26)/t13-,19+/m0/s1
InChIKeyIPRWWYKLQATODP-ORAYPTAESA-N
XLogP5.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701727) is (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)S[C@@H](C)C(=O)N2.
What is the InChIKey of (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is IPRWWYKLQATODP-ORAYPTAESA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-18-19(28-13(2)21(26)23-20(18)25-24-12)14-7-9-16(10-8-14)27-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11H2,1-2H3,(H2,23,24,25,26)/t13-,19+/m0/s1.
What are the key properties of (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 413.93 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).