ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26FN3O3S — CID 50792907

IUPACethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2cccn2Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H26FN3O3S/c1-2-31-23(29)21-19-7-3-4-8-20(19)32-22(21)27-24(30)26-14-18-6-5-13-28(18)15-16-9-11-17(25)12-10-16/h5-6,9-13H,2-4,7-8,14-15H2,1H3,(H2,26,27,30)
InChIKeyBYHLTFSKVFCPAG-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.11
Rot. Bonds7

About ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 50792907) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID50792907
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2cccn2Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H26FN3O3S/c1-2-31-23(29)21-19-7-3-4-8-20(19)32-22(21)27-24(30)26-14-18-6-5-13-28(18)15-16-9-11-17(25)12-10-16/h5-6,9-13H,2-4,7-8,14-15H2,1H3,(H2,26,27,30)
InChIKeyBYHLTFSKVFCPAG-UHFFFAOYSA-N
XLogP5.11
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 50792907) is ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2cccn2Cc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BYHLTFSKVFCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-2-31-23(29)21-19-7-3-4-8-20(19)32-22(21)27-24(30)26-14-18-6-5-13-28(18)15-16-9-11-17(25)12-10-16/h5-6,9-13H,2-4,7-8,14-15H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50792907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).