2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

C31H34N4O5S2 — CID 98422733

IUPAC2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CS[C@@H](c2cccs2)c2c(-c3c(OC)cccc3OC)nn(-c3cccc(C)c3C)c21
InChIInChI=1S/C31H34N4O5S2/c1-19-9-6-10-21(20(19)2)35-31-28(29(33-35)27-22(39-4)11-7-12-23(27)40-5)30(24-13-8-16-41-24)42-18-26(37)34(31)17-25(36)32-14-15-38-3/h6-13,16,30H,14-15,17-18H2,1-5H3,(H,32,36)/t30-/m0/s1
InChIKeySELNFUHMPJNFRV-PMERELPUSA-N
MW606.77 g/mol
LogP5.17
Rot. Bonds10

About 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98422733) has the molecular formula C31H34N4O5S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
PubChem CID98422733
Molecular FormulaC31H34N4O5S2
Molecular Weight606.77 g/mol
Exact Mass606.20
IUPAC Name2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CS[C@@H](c2cccs2)c2c(-c3c(OC)cccc3OC)nn(-c3cccc(C)c3C)c21
InChIInChI=1S/C31H34N4O5S2/c1-19-9-6-10-21(20(19)2)35-31-28(29(33-35)27-22(39-4)11-7-12-23(27)40-5)30(24-13-8-16-41-24)42-18-26(37)34(31)17-25(36)32-14-15-38-3/h6-13,16,30H,14-15,17-18H2,1-5H3,(H,32,36)/t30-/m0/s1
InChIKeySELNFUHMPJNFRV-PMERELPUSA-N
XLogP5.17
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98422733) is 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@@H](c2cccs2)c2c(-c3c(OC)cccc3OC)nn(-c3cccc(C)c3C)c21.
What is the InChIKey of 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is SELNFUHMPJNFRV-PMERELPUSA-N. The full InChI is InChI=1S/C31H34N4O5S2/c1-19-9-6-10-21(20(19)2)35-31-28(29(33-35)27-22(39-4)11-7-12-23(27)40-5)30(24-13-8-16-41-24)42-18-26(37)34(31)17-25(36)32-14-15-38-3/h6-13,16,30H,14-15,17-18H2,1-5H3,(H,32,36)/t30-/m0/s1.
What are the key properties of 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?
2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 606.77 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98422733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).