2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C29H24ClFN4O2S — CID 98441137

IUPAC2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
SMILESO=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)NC1CC1
InChIInChI=1S/C29H24ClFN4O2S/c30-22-8-4-5-9-23(22)35-29-26(27(33-35)18-6-2-1-3-7-18)28(19-10-12-20(31)13-11-19)38-17-25(37)34(29)16-24(36)32-21-14-15-21/h1-13,21,28H,14-17H2,(H,32,36)/t28-/m0/s1
InChIKeyPGAYXSYBTOYLBO-NDEPHWFRSA-N
MW547.06 g/mol
LogP5.78
Rot. Bonds6

About 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 98441137) has the molecular formula C29H24ClFN4O2S and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
PubChem CID98441137
Molecular FormulaC29H24ClFN4O2S
Molecular Weight547.06 g/mol
Exact Mass546.13
IUPAC Name2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
SMILESO=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)NC1CC1
InChIInChI=1S/C29H24ClFN4O2S/c30-22-8-4-5-9-23(22)35-29-26(27(33-35)18-6-2-1-3-7-18)28(19-10-12-20(31)13-11-19)38-17-25(37)34(29)16-24(36)32-21-14-15-21/h1-13,21,28H,14-17H2,(H,32,36)/t28-/m0/s1
InChIKeyPGAYXSYBTOYLBO-NDEPHWFRSA-N
XLogP5.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273044
1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98439631
2-[1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135993
2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98408129
2-[1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 42813044
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98438853
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
N-cyclopropyl-2-[(4R)-1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289092
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98430600
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98342356

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 98441137) is 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is O=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)NC1CC1.
What is the InChIKey of 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?
The InChIKey is PGAYXSYBTOYLBO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24ClFN4O2S/c30-22-8-4-5-9-23(22)35-29-26(27(33-35)18-6-2-1-3-7-18)28(19-10-12-20(31)13-11-19)38-17-25(37)34(29)16-24(36)32-21-14-15-21/h1-13,21,28H,14-17H2,(H,32,36)/t28-/m0/s1.
What are the key properties of 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 547.06 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 98441137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).