methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate

C28H22Cl2N4O4S — CID 71104160

IUPACmethyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)OC
InChIInChI=1S/C28H22Cl2N4O4S/c1-37-13-12-33(27(35)20-9-8-19(29)14-21(20)30)23-16-24(39-26(23)28(36)38-2)18-6-4-17(5-7-18)22-15-25-31-10-3-11-34(25)32-22/h3-11,14-16H,12-13H2,1-2H3
InChIKeyXWBNNCKUEOONGD-UHFFFAOYSA-N
MW581.48 g/mol
LogP6.51
Rot. Bonds8

About methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate

methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate (PubChem CID 71104160) has the molecular formula C28H22Cl2N4O4S and a molecular weight of 581.48 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate
PubChem CID71104160
Molecular FormulaC28H22Cl2N4O4S
Molecular Weight581.48 g/mol
Exact Mass580.07
IUPAC Namemethyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)OC
InChIInChI=1S/C28H22Cl2N4O4S/c1-37-13-12-33(27(35)20-9-8-19(29)14-21(20)30)23-16-24(39-26(23)28(36)38-2)18-6-4-17(5-7-18)22-15-25-31-10-3-11-34(25)32-22/h3-11,14-16H,12-13H2,1-2H3
InChIKeyXWBNNCKUEOONGD-UHFFFAOYSA-N
XLogP6.51
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

2,4-dichloro-N-(2-methoxyethyl)-N-(2-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)benzamide
CID 91426736
3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936670
4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22496347
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080242
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 10028035
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 121363912
2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461910
1-(2,4-dichlorophenyl)-2-[ethyl(2-methoxyethyl)amino]propan-1-one
CID 61446505
N-[5-chloro-2-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664795
methyl 4-[7-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]benzoate
CID 171492180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate (CID 71104160) is methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate is COCCN(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)OC.
What is the InChIKey of methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate?
The InChIKey is XWBNNCKUEOONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O4S/c1-37-13-12-33(27(35)20-9-8-19(29)14-21(20)30)23-16-24(39-26(23)28(36)38-2)18-6-4-17(5-7-18)22-15-25-31-10-3-11-34(25)32-22/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate?
methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate has a molecular weight of 581.48 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 71104160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).