(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C30H30N4O4S — CID 98220063

IUPAC(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c(C)nn3-c3ccccc3)[C@H]2C(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H30N4O4S/c1-19-10-12-21(13-11-19)17-31-29(36)28-27-20(2)32-34(22-8-6-5-7-9-22)30(27)39-18-26(35)33(28)23-14-15-24(37-3)25(16-23)38-4/h5-16,28H,17-18H2,1-4H3,(H,31,36)/t28-/m0/s1
InChIKeyZLCHEQYWLXMYFP-NDEPHWFRSA-N
MW542.66 g/mol
LogP5.00
Rot. Bonds7

About (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 98220063) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID98220063
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c(C)nn3-c3ccccc3)[C@H]2C(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H30N4O4S/c1-19-10-12-21(13-11-19)17-31-29(36)28-27-20(2)32-34(22-8-6-5-7-9-22)30(27)39-18-26(35)33(28)23-14-15-24(37-3)25(16-23)38-4/h5-16,28H,17-18H2,1-4H3,(H,31,36)/t28-/m0/s1
InChIKeyZLCHEQYWLXMYFP-NDEPHWFRSA-N
XLogP5.00
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 98220063) is (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COc1ccc(N2C(=O)CSc3c(c(C)nn3-c3ccccc3)[C@H]2C(=O)NCc2ccc(C)cc2)cc1OC.
What is the InChIKey of (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is ZLCHEQYWLXMYFP-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-19-10-12-21(13-11-19)17-31-29(36)28-27-20(2)32-34(22-8-6-5-7-9-22)30(27)39-18-26(35)33(28)23-14-15-24(37-3)25(16-23)38-4/h5-16,28H,17-18H2,1-4H3,(H,31,36)/t28-/m0/s1.
What are the key properties of (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 98220063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).