methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate

C28H23FN4O5S — CID 17280552

IUPACmethyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1cn(Cc2ccccc2F)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H23FN4O5S/c1-36-23-9-8-17(13-24(23)37-2)25-20(16-33(32-25)15-18-6-4-5-7-22(18)29)12-19(14-30)26(34)31-27-21(10-11-39-27)28(35)38-3/h4-13,16H,15H2,1-3H3,(H,31,34)/b19-12+
InChIKeyPCTAXGIXRUNTDC-XDHOZWIPSA-N
MW546.58 g/mol
LogP5.15
Rot. Bonds9

About methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 17280552) has the molecular formula C28H23FN4O5S and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID17280552
Molecular FormulaC28H23FN4O5S
Molecular Weight546.58 g/mol
Exact Mass546.14
IUPAC Namemethyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1cn(Cc2ccccc2F)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H23FN4O5S/c1-36-23-9-8-17(13-24(23)37-2)25-20(16-33(32-25)15-18-6-4-5-7-22(18)29)12-19(14-30)26(34)31-27-21(10-11-39-27)28(35)38-3/h4-13,16H,15H2,1-3H3,(H,31,34)/b19-12+
InChIKeyPCTAXGIXRUNTDC-XDHOZWIPSA-N
XLogP5.15
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide
CID 23099681
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 1295286
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258
(Z)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 92519631
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate (CID 17280552) is methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)/C(C#N)=C/c1cn(Cc2ccccc2F)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is PCTAXGIXRUNTDC-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H23FN4O5S/c1-36-23-9-8-17(13-24(23)37-2)25-20(16-33(32-25)15-18-6-4-5-7-22(18)29)12-19(14-30)26(34)31-27-21(10-11-39-27)28(35)38-3/h4-13,16H,15H2,1-3H3,(H,31,34)/b19-12+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).