methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate

C24H21NO3S — CID 56588552

IUPACmethyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C24H21NO3S/c1-28-23(27)24(15-17-9-4-2-5-10-17)21(20-13-8-14-29-20)19(16-25-24)22(26)18-11-6-3-7-12-18/h2-14,16,21,25H,15H2,1H3/t21-,24-/m1/s1
InChIKeyFGXPKUSYTFAEMV-ZJSXRUAMSA-N
MW403.50 g/mol
LogP4.36
Rot. Bonds6

About methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate

methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate (PubChem CID 56588552) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate
PubChem CID56588552
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Namemethyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C24H21NO3S/c1-28-23(27)24(15-17-9-4-2-5-10-17)21(20-13-8-14-29-20)19(16-25-24)22(26)18-11-6-3-7-12-18/h2-14,16,21,25H,15H2,1H3/t21-,24-/m1/s1
InChIKeyFGXPKUSYTFAEMV-ZJSXRUAMSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate (CID 56588552) is methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate?
The InChIKey is FGXPKUSYTFAEMV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-28-23(27)24(15-17-9-4-2-5-10-17)21(20-13-8-14-29-20)19(16-25-24)22(26)18-11-6-3-7-12-18/h2-14,16,21,25H,15H2,1H3/t21-,24-/m1/s1.
What are the key properties of methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate?
methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-benzoyl-2-benzyl-3-thiophen-2-yl-1,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 56588552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).