N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C21H24N4O3S2 — CID 136816701

IUPACN-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CC/N=C1/NC(=O)CS1
InChIInChI=1S/C21H24N4O3S2/c1-22-20(28)19-15(14-6-2-3-7-16(14)30-19)11-13-5-4-10-25(13)18(27)8-9-23-21-24-17(26)12-29-21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,22,28)(H,23,24,26)/t13-/m0/s1
InChIKeyGHKGIXDISMZKKP-ZDUSSCGKSA-N
MW444.58 g/mol
LogP2.40
Rot. Bonds6

About N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 136816701) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID136816701
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CC/N=C1/NC(=O)CS1
InChIInChI=1S/C21H24N4O3S2/c1-22-20(28)19-15(14-6-2-3-7-16(14)30-19)11-13-5-4-10-25(13)18(27)8-9-23-21-24-17(26)12-29-21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,22,28)(H,23,24,26)/t13-/m0/s1
InChIKeyGHKGIXDISMZKKP-ZDUSSCGKSA-N
XLogP2.40
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 136816701) is N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CC/N=C1/NC(=O)CS1.
What is the InChIKey of N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GHKGIXDISMZKKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-22-20(28)19-15(14-6-2-3-7-16(14)30-19)11-13-5-4-10-25(13)18(27)8-9-23-21-24-17(26)12-29-21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,22,28)(H,23,24,26)/t13-/m0/s1.
What are the key properties of N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[(2S)-1-[3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 136816701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).