2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C27H28ClN3O5S — CID 98176665

IUPAC2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H28ClN3O5S/c1-34-13-12-30(27(33)19-7-4-5-8-20(19)28)17-26(32)31-22(16-21(29-31)25-9-6-14-37-25)18-10-11-23(35-2)24(15-18)36-3/h4-11,14-15,22H,12-13,16-17H2,1-3H3/t22-/m0/s1
InChIKeyBZTJIVZFLXKCHP-QFIPXVFZSA-N
MW542.06 g/mol
LogP4.89
Rot. Bonds10

About 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 98176665) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID98176665
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Name2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H28ClN3O5S/c1-34-13-12-30(27(33)19-7-4-5-8-20(19)28)17-26(32)31-22(16-21(29-31)25-9-6-14-37-25)18-10-11-23(35-2)24(15-18)36-3/h4-11,14-15,22H,12-13,16-17H2,1-3H3/t22-/m0/s1
InChIKeyBZTJIVZFLXKCHP-QFIPXVFZSA-N
XLogP4.89
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93131111
1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067735
2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129796
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93131158
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93131138
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130971
N-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93131047
N-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93131037
N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93130982
2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 98374083
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone
CID 46405592
N-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 51067685

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 98176665) is 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is BZTJIVZFLXKCHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-34-13-12-30(27(33)19-7-4-5-8-20(19)28)17-26(32)31-22(16-21(29-31)25-9-6-14-37-25)18-10-11-23(35-2)24(15-18)36-3/h4-11,14-15,22H,12-13,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 542.06 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 98176665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).