(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C21H16ClN3O3S — CID 16571062

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H16ClN3O3S/c22-19-16-4-1-2-5-17(16)29-20(19)21(27)23-12-18(26)28-13-14-6-8-15(9-7-14)25-11-3-10-24-25/h1-11H,12-13H2,(H,23,27)
InChIKeyPLDDCYMTHMFCJD-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.21
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 16571062) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID16571062
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H16ClN3O3S/c22-19-16-4-1-2-5-17(16)29-20(19)21(27)23-12-18(26)28-13-14-6-8-15(9-7-14)25-11-3-10-24-25/h1-11H,12-13H2,(H,23,27)
InChIKeyPLDDCYMTHMFCJD-UHFFFAOYSA-N
XLogP4.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
(4-pyrazol-1-ylphenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16571120
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42000511
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2547797
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 31419420
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 16571062) is (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is PLDDCYMTHMFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-19-16-4-1-2-5-17(16)29-20(19)21(27)23-12-18(26)28-13-14-6-8-15(9-7-14)25-11-3-10-24-25/h1-11H,12-13H2,(H,23,27).
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 425.90 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 16571062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).