(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C30H36N4O3S — CID 93305483

IUPAC(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccccc2C)c1
InChIInChI=1S/C30H36N4O3S/c1-20-9-8-11-22(17-20)34-29-26(28(31-34)30(3,4)5)27(23-12-7-6-10-21(23)2)38-19-25(36)33(29)18-24(35)32-13-15-37-16-14-32/h6-12,17,27H,13-16,18-19H2,1-5H3/t27-/m0/s1
InChIKeyRSJBRVDEDGIWJR-MHZLTWQESA-N
MW532.71 g/mol
LogP4.81
Rot. Bonds4

About (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 93305483) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID93305483
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccccc2C)c1
InChIInChI=1S/C30H36N4O3S/c1-20-9-8-11-22(17-20)34-29-26(28(31-34)30(3,4)5)27(23-12-7-6-10-21(23)2)38-19-25(36)33(29)18-24(35)32-13-15-37-16-14-32/h6-12,17,27H,13-16,18-19H2,1-5H3/t27-/m0/s1
InChIKeyRSJBRVDEDGIWJR-MHZLTWQESA-N
XLogP4.81
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813791
1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279705
3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704
(4S)-3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440626
3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799233
3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812800
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 46136886
(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305250
2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46135931
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813862
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98409994

Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 93305483) is (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccccc2C)c1.
What is the InChIKey of (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RSJBRVDEDGIWJR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-20-9-8-11-22(17-20)34-29-26(28(31-34)30(3,4)5)27(23-12-7-6-10-21(23)2)38-19-25(36)33(29)18-24(35)32-13-15-37-16-14-32/h6-12,17,27H,13-16,18-19H2,1-5H3/t27-/m0/s1.
What are the key properties of (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 532.71 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-(2-methylphenyl)-1-(3-methylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 93305483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).