methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate

C19H14FNO3S2 — CID 3523738

IUPACmethyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C=Cc1cccs1
InChIInChI=1S/C19H14FNO3S2/c1-24-19(23)17-15(12-4-6-13(20)7-5-12)11-26-18(17)21-16(22)9-8-14-3-2-10-25-14/h2-11H,1H3,(H,21,22)
InChIKeyHDSSEPNZRLKHFT-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.05
Rot. Bonds5

About methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate (PubChem CID 3523738) has the molecular formula C19H14FNO3S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
PubChem CID3523738
Molecular FormulaC19H14FNO3S2
Molecular Weight387.46 g/mol
Exact Mass387.04
IUPAC Namemethyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C=Cc1cccs1
InChIInChI=1S/C19H14FNO3S2/c1-24-19(23)17-15(12-4-6-13(20)7-5-12)11-26-18(17)21-16(22)9-8-14-3-2-10-25-14/h2-11H,1H3,(H,21,22)
InChIKeyHDSSEPNZRLKHFT-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 6241127
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6062642
4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 1036593
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6469900
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate (CID 3523738) is methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C=Cc1cccs1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate?
The InChIKey is HDSSEPNZRLKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO3S2/c1-24-19(23)17-15(12-4-6-13(20)7-5-12)11-26-18(17)21-16(22)9-8-14-3-2-10-25-14/h2-11H,1H3,(H,21,22).
What are the key properties of methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3523738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).