methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

C23H20ClN3O4S — CID 19272954

IUPACmethyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccn(COc4cc(C)ccc4C)n3)ccc2c1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-13-4-5-14(2)18(10-13)31-12-27-9-8-17(26-27)22(28)25-15-6-7-16-19(11-15)32-21(20(16)24)23(29)30-3/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyYTTMPEILFGDPKP-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.44
Rot. Bonds6

About methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19272954) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID19272954
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Namemethyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccn(COc4cc(C)ccc4C)n3)ccc2c1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-13-4-5-14(2)18(10-13)31-12-27-9-8-17(26-27)22(28)25-15-6-7-16-19(11-15)32-21(20(16)24)23(29)30-3/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyYTTMPEILFGDPKP-UHFFFAOYSA-N
XLogP5.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776790
1-[(2,5-dimethylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19582689
1-[(2,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19272772
N-(3-chloro-2-methylphenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776810
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
N-(5-chloro-2-pyridinyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776497
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273004
methyl 3-chloro-6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521694
1-[(2,5-dimethylphenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272973
propyl 5-carbamoyl-2-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19272791
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
N-(cyclopropylmethyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 95756234

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19272954) is methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3ccn(COc4cc(C)ccc4C)n3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is YTTMPEILFGDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-13-4-5-14(2)18(10-13)31-12-27-9-8-17(26-27)22(28)25-15-6-7-16-19(11-15)32-21(20(16)24)23(29)30-3/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 469.95 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).