ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H21Cl2N3O4S — CID 19269551

IUPACethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)sc2c1CCCC2
InChIInChI=1S/C22H21Cl2N3O4S/c1-2-30-22(29)18-13-6-3-4-9-17(13)32-21(18)25-20(28)15-10-11-27(26-15)12-31-16-8-5-7-14(23)19(16)24/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,25,28)
InChIKeyDFVAZBCVNLHEFB-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.60
Rot. Bonds7

About ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19269551) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19269551
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Nameethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)sc2c1CCCC2
InChIInChI=1S/C22H21Cl2N3O4S/c1-2-30-22(29)18-13-6-3-4-9-17(13)32-21(18)25-20(28)15-10-11-27(26-15)12-31-16-8-5-7-14(23)19(16)24/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,25,28)
InChIKeyDFVAZBCVNLHEFB-UHFFFAOYSA-N
XLogP5.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

butan-2-yl 2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265162
propyl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271374
3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506606
ethyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19264197
butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271399
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373012
N-(5-chloro-2-methylphenyl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269515
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
butan-2-yl 2-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265466
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19269551) is ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DFVAZBCVNLHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-2-30-22(29)18-13-6-3-4-9-17(13)32-21(18)25-20(28)15-10-11-27(26-15)12-31-16-8-5-7-14(23)19(16)24/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 494.40 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19269551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).