methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C18H14FN3O3S2 — CID 6469900

IUPACmethyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncccn1
InChIInChI=1S/C18H14FN3O3S2/c1-25-17(24)15-13(11-3-5-12(19)6-4-11)9-26-16(15)22-14(23)10-27-18-20-7-2-8-21-18/h2-9H,10H2,1H3,(H,22,23)
InChIKeyJTPHISYQUSRSDM-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.86
Rot. Bonds6

About methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 6469900) has the molecular formula C18H14FN3O3S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID6469900
Molecular FormulaC18H14FN3O3S2
Molecular Weight403.46 g/mol
Exact Mass403.05
IUPAC Namemethyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncccn1
InChIInChI=1S/C18H14FN3O3S2/c1-25-17(24)15-13(11-3-5-12(19)6-4-11)9-26-16(15)22-14(23)10-27-18-20-7-2-8-21-18/h2-9H,10H2,1H3,(H,22,23)
InChIKeyJTPHISYQUSRSDM-UHFFFAOYSA-N
XLogP3.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729985
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19643118
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19723468
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 4-(4-fluorophenyl)-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19733325
methyl 2-[[2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 17303227
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 6469900) is methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncccn1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is JTPHISYQUSRSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S2/c1-25-17(24)15-13(11-3-5-12(19)6-4-11)9-26-16(15)22-14(23)10-27-18-20-7-2-8-21-18/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 6469900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).