methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate

C18H20N2O5S — CID 126425416

IUPACmethyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2)c[nH]1
InChIInChI=1S/C18H20N2O5S/c1-18(7-8-26(23,24)11-18)20-16(21)13-5-3-12(4-6-13)14-9-15(19-10-14)17(22)25-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyVLDAXVMBKRRVAB-SFHVURJKSA-N
MW376.43 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate

methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 126425416) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
PubChem CID126425416
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2)c[nH]1
InChIInChI=1S/C18H20N2O5S/c1-18(7-8-26(23,24)11-18)20-16(21)13-5-3-12(4-6-13)14-9-15(19-10-14)17(22)25-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyVLDAXVMBKRRVAB-SFHVURJKSA-N
XLogP1.78
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate (CID 126425416) is methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2)c[nH]1.
What is the InChIKey of methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VLDAXVMBKRRVAB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-18(7-8-26(23,24)11-18)20-16(21)13-5-3-12(4-6-13)14-9-15(19-10-14)17(22)25-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 126425416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).