methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate

C19H18FN3O3S — CID 20876919

IUPACmethyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-26-18(24)17-16(7-9-27-17)22-19(25)21-11-15-6-3-8-23(15)12-13-4-2-5-14(20)10-13/h2-10H,11-12H2,1H3,(H2,21,22,25)
InChIKeyJMSOCFDYCVJYJN-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.85
Rot. Bonds6

About methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate

methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate (PubChem CID 20876919) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate
PubChem CID20876919
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Namemethyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-26-18(24)17-16(7-9-27-17)22-19(25)21-11-15-6-3-8-23(15)12-13-4-2-5-14(20)10-13/h2-10H,11-12H2,1H3,(H2,21,22,25)
InChIKeyJMSOCFDYCVJYJN-UHFFFAOYSA-N
XLogP3.85
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate (CID 20876919) is methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)NCc1cccn1Cc1cccc(F)c1.
What is the InChIKey of methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The InChIKey is JMSOCFDYCVJYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-26-18(24)17-16(7-9-27-17)22-19(25)21-11-15-6-3-8-23(15)12-13-4-2-5-14(20)10-13/h2-10H,11-12H2,1H3,(H2,21,22,25).
What are the key properties of methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate?
methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 20876919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).