2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C27H34N4O2S2 — CID 93304632

IUPAC2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21
InChIInChI=1S/C27H34N4O2S2/c1-7-11-28-21(32)14-30-22(33)16-35-24(19-10-12-34-15-19)23-25(27(4,5)6)29-31(26(23)30)20-9-8-17(2)13-18(20)3/h8-10,12-13,15,24H,7,11,14,16H2,1-6H3,(H,28,32)/t24-/m1/s1
InChIKeyYYXTUABUXJCADO-XMMPIXPASA-N
MW510.73 g/mol
LogP5.54
Rot. Bonds6

About 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 93304632) has the molecular formula C27H34N4O2S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID93304632
Molecular FormulaC27H34N4O2S2
Molecular Weight510.73 g/mol
Exact Mass510.21
IUPAC Name2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21
InChIInChI=1S/C27H34N4O2S2/c1-7-11-28-21(32)14-30-22(33)16-35-24(19-10-12-34-15-19)23-25(27(4,5)6)29-31(26(23)30)20-9-8-17(2)13-18(20)3/h8-10,12-13,15,24H,7,11,14,16H2,1-6H3,(H,28,32)/t24-/m1/s1
InChIKeyYYXTUABUXJCADO-XMMPIXPASA-N
XLogP5.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide
CID 42798962
N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289166
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812805
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93305712
2-[3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 83276131
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
N-[2-(dimethylamino)ethyl]-2-[(4S)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98164818
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289222
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289253
2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289233
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289227
2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide
CID 42812918

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 93304632) is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21.
What is the InChIKey of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is YYXTUABUXJCADO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O2S2/c1-7-11-28-21(32)14-30-22(33)16-35-24(19-10-12-34-15-19)23-25(27(4,5)6)29-31(26(23)30)20-9-8-17(2)13-18(20)3/h8-10,12-13,15,24H,7,11,14,16H2,1-6H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 510.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 93304632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).