methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

C26H21ClN4O3S — CID 19512234

IUPACmethyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc4c(Cl)c(C(=O)OC)sc4c3)c3ccccc3n2)c1C
InChIInChI=1S/C26H21ClN4O3S/c1-4-31-14(2)19(13-28-31)21-12-18(16-7-5-6-8-20(16)30-21)25(32)29-15-9-10-17-22(11-15)35-24(23(17)27)26(33)34-3/h5-13H,4H2,1-3H3,(H,29,32)
InChIKeyCUXLLAGJDDHAJB-UHFFFAOYSA-N
MW505.00 g/mol
LogP6.33
Rot. Bonds5

About methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19512234) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19512234
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Namemethyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc4c(Cl)c(C(=O)OC)sc4c3)c3ccccc3n2)c1C
InChIInChI=1S/C26H21ClN4O3S/c1-4-31-14(2)19(13-28-31)21-12-18(16-7-5-6-8-20(16)30-21)25(32)29-15-9-10-17-22(11-15)35-24(23(17)27)26(33)34-3/h5-13H,4H2,1-3H3,(H,29,32)
InChIKeyCUXLLAGJDDHAJB-UHFFFAOYSA-N
XLogP6.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

2-(1-ethyl-5-methylpyrazol-4-yl)-N-(3-hydroxyphenyl)quinoline-4-carboxamide
CID 19512303
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512143
methyl 1-ethyl-4-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-3-carboxylate
CID 19512247
N-(2,6-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512043
2-(1-ethyl-5-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19512119
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512011
N-(2,3-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512000
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 19512079
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19461964
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19512068
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512127
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19512139

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19512234) is methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCn1ncc(-c2cc(C(=O)Nc3ccc4c(Cl)c(C(=O)OC)sc4c3)c3ccccc3n2)c1C.
What is the InChIKey of methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CUXLLAGJDDHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-4-31-14(2)19(13-28-31)21-12-18(16-7-5-6-8-20(16)30-21)25(32)29-15-9-10-17-22(11-15)35-24(23(17)27)26(33)34-3/h5-13H,4H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 505.00 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19512234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).