methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C26H20FNO3S — CID 4244195

IUPACmethyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20FNO3S/c1-31-26(30)23-21(17-12-14-20(27)15-13-17)16-32-25(23)28-24(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22H,1H3,(H,28,29)
InChIKeyQLMRGTSKGORPTN-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.11
Rot. Bonds6

About methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 4244195) has the molecular formula C26H20FNO3S and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID4244195
Molecular FormulaC26H20FNO3S
Molecular Weight445.52 g/mol
Exact Mass445.11
IUPAC Namemethyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20FNO3S/c1-31-26(30)23-21(17-12-14-20(27)15-13-17)16-32-25(23)28-24(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22H,1H3,(H,28,29)
InChIKeyQLMRGTSKGORPTN-UHFFFAOYSA-N
XLogP6.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 4-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 1223114
methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 4173417
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6469900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 4244195) is methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is QLMRGTSKGORPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO3S/c1-31-26(30)23-21(17-12-14-20(27)15-13-17)16-32-25(23)28-24(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22H,1H3,(H,28,29).
What are the key properties of methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4244195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).