[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C22H21N3O3S — CID 8508854

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H21N3O3S/c1-14-10-20(15(2)25(14)13-19-8-5-9-29-19)22(27)28-16(3)21(26)24-18-7-4-6-17(11-18)12-23/h4-11,16H,13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyWOLYOTDELRNLSI-INIZCTEOSA-N
MW407.50 g/mol
LogP4.27
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8508854) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID8508854
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H21N3O3S/c1-14-10-20(15(2)25(14)13-19-8-5-9-29-19)22(27)28-16(3)21(26)24-18-7-4-6-17(11-18)12-23/h4-11,16H,13H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyWOLYOTDELRNLSI-INIZCTEOSA-N
XLogP4.27
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442201
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516885
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8508854) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(C)n1Cc1cccs1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is WOLYOTDELRNLSI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-10-20(15(2)25(14)13-19-8-5-9-29-19)22(27)28-16(3)21(26)24-18-7-4-6-17(11-18)12-23/h4-11,16H,13H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8508854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).