benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate

C22H23NO4S — CID 90106446

IUPACbenzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cccc2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C22H23NO4S/c1-22(2,3)27-21(25)19-12-11-17(28-19)14-23-13-7-10-18(23)20(24)26-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3
InChIKeyLDUFGOMPAGZDKV-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.91
Rot. Bonds6

About benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate

benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate (PubChem CID 90106446) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate
PubChem CID90106446
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namebenzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2cccc2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C22H23NO4S/c1-22(2,3)27-21(25)19-12-11-17(28-19)14-23-13-7-10-18(23)20(24)26-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3
InChIKeyLDUFGOMPAGZDKV-UHFFFAOYSA-N
XLogP4.91
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate (CID 90106446) is benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate is CC(C)(C)OC(=O)c1ccc(Cn2cccc2C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate?
The InChIKey is LDUFGOMPAGZDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-22(2,3)27-21(25)19-12-11-17(28-19)14-23-13-7-10-18(23)20(24)26-15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3.
What are the key properties of benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate?
benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 90106446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).