(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C20H19N3O2S — CID 136807722

IUPAC(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(=O)N2
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(26-12-17(24)21-20(18)23-22-13)15-7-9-16(10-8-15)25-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,21,22,23,24)/t19-/m0/s1
InChIKeySZRFUJATMBCNQE-IBGZPJMESA-N
MW365.46 g/mol
LogP4.07
Rot. Bonds4

About (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136807722) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID136807722
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(=O)N2
InChIInChI=1S/C20H19N3O2S/c1-13-18-19(26-12-17(24)21-20(18)23-22-13)15-7-9-16(10-8-15)25-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,21,22,23,24)/t19-/m0/s1
InChIKeySZRFUJATMBCNQE-IBGZPJMESA-N
XLogP4.07
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136807722) is (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(=O)N2.
What is the InChIKey of (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is SZRFUJATMBCNQE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-18-19(26-12-17(24)21-20(18)23-22-13)15-7-9-16(10-8-15)25-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H2,21,22,23,24)/t19-/m0/s1.
What are the key properties of (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 365.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).