methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate

C24H22FN3O3S — CID 88964612

IUPACmethyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate
SMILESC=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)OC)cc1N
InChIInChI=1S/C24H22FN3O3S/c1-4-5-17(22-19(26)13-21(32-22)23(29)31-3)15-7-9-16(10-8-15)27-24(30)28-20-12-14(2)6-11-18(20)25/h4-13H,1,26H2,2-3H3,(H2,27,28,30)/b17-5-
InChIKeyFUZJLJNDFKUKPC-ZWSORDCHSA-N
MW451.52 g/mol
LogP5.83
Rot. Bonds6

About methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate

methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate (PubChem CID 88964612) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate
PubChem CID88964612
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Namemethyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate
SMILESC=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)OC)cc1N
InChIInChI=1S/C24H22FN3O3S/c1-4-5-17(22-19(26)13-21(32-22)23(29)31-3)15-7-9-16(10-8-15)27-24(30)28-20-12-14(2)6-11-18(20)25/h4-13H,1,26H2,2-3H3,(H2,27,28,30)/b17-5-
InChIKeyFUZJLJNDFKUKPC-ZWSORDCHSA-N
XLogP5.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate (CID 88964612) is methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate is C=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)OC)cc1N.
What is the InChIKey of methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate?
The InChIKey is FUZJLJNDFKUKPC-ZWSORDCHSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-4-5-17(22-19(26)13-21(32-22)23(29)31-3)15-7-9-16(10-8-15)27-24(30)28-20-12-14(2)6-11-18(20)25/h4-13H,1,26H2,2-3H3,(H2,27,28,30)/b17-5-.
What are the key properties of methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate?
methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]thiophene-2-carboxylate is sourced from PubChem (CID 88964612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).