propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate

C20H18FNO4S — CID 4146956

IUPACpropan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1occc1C(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC(C)C
InChIInChI=1S/C20H18FNO4S/c1-11(2)26-20(24)17-16(13-4-6-14(21)7-5-13)10-27-19(17)22-18(23)15-8-9-25-12(15)3/h4-11H,1-3H3,(H,22,23)
InChIKeyQOZKTEDNFILITD-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.27
Rot. Bonds5

About propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate

propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 4146956) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID4146956
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Namepropan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1occc1C(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC(C)C
InChIInChI=1S/C20H18FNO4S/c1-11(2)26-20(24)17-16(13-4-6-14(21)7-5-13)10-27-19(17)22-18(23)15-8-9-25-12(15)3/h4-11H,1-3H3,(H,22,23)
InChIKeyQOZKTEDNFILITD-UHFFFAOYSA-N
XLogP5.27
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylfuran-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4172263
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
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-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
propan-2-yl 4-ethyl-5-methyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 903536
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
propan-2-yl (6S)-6-methyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1022761

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate (CID 4146956) is propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate is Cc1occc1C(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is QOZKTEDNFILITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-11(2)26-20(24)17-16(13-4-6-14(21)7-5-13)10-27-19(17)22-18(23)15-8-9-25-12(15)3/h4-11H,1-3H3,(H,22,23).
What are the key properties of propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-fluorophenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4146956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).