[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H15Cl2N3O5S — CID 55458607

IUPAC[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)OCC(=O)NC(=O)c3ccco3)cc12
InChIInChI=1S/C21H15Cl2N3O5S/c1-11-12-8-17(21(29)31-10-18(27)24-19(28)16-6-3-7-30-16)32-20(12)26(25-11)9-13-14(22)4-2-5-15(13)23/h2-8H,9-10H2,1H3,(H,24,27,28)
InChIKeyTWQMDAPOKGCJBH-UHFFFAOYSA-N
MW492.34 g/mol
LogP4.47
Rot. Bonds6

About [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 55458607) has the molecular formula C21H15Cl2N3O5S and a molecular weight of 492.34 g/mol. Its IUPAC name is [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID55458607
Molecular FormulaC21H15Cl2N3O5S
Molecular Weight492.34 g/mol
Exact Mass491.01
IUPAC Name[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)OCC(=O)NC(=O)c3ccco3)cc12
InChIInChI=1S/C21H15Cl2N3O5S/c1-11-12-8-17(21(29)31-10-18(27)24-19(28)16-6-3-7-30-16)32-20(12)26(25-11)9-13-14(22)4-2-5-15(13)23/h2-8H,9-10H2,1H3,(H,24,27,28)
InChIKeyTWQMDAPOKGCJBH-UHFFFAOYSA-N
XLogP4.47
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 42979221
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2108980
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
[(3S)-2-oxooxolan-3-yl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25435326
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 55458607) is [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)OCC(=O)NC(=O)c3ccco3)cc12.
What is the InChIKey of [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is TWQMDAPOKGCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5S/c1-11-12-8-17(21(29)31-10-18(27)24-19(28)16-6-3-7-30-16)32-20(12)26(25-11)9-13-14(22)4-2-5-15(13)23/h2-8H,9-10H2,1H3,(H,24,27,28).
What are the key properties of [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 492.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-carbonylamino)-2-oxoethyl] 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 55458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).