1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C24H26ClN4OS2+ — CID 2381654

IUPAC1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)[NH+]3CCCC3)cc12
InChIInChI=1S/C24H25ClN4OS2/c1-15-19-14-21(32-24(19)29(27-15)18-9-7-17(25)8-10-18)23(30)26-16(2)22(20-6-5-13-31-20)28-11-3-4-12-28/h5-10,13-14,16,22H,3-4,11-12H2,1-2H3,(H,26,30)/p+1/t16-,22-/m0/s1
InChIKeyMOBKIYYHKOUDGL-AOMKIAJQSA-O
MW486.09 g/mol
LogP4.65
Rot. Bonds6

About 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2381654) has the molecular formula C24H26ClN4OS2+ and a molecular weight of 486.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2381654
Molecular FormulaC24H26ClN4OS2+
Molecular Weight486.09 g/mol
Exact Mass485.12
IUPAC Name1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)[NH+]3CCCC3)cc12
InChIInChI=1S/C24H25ClN4OS2/c1-15-19-14-21(32-24(19)29(27-15)18-9-7-17(25)8-10-18)23(30)26-16(2)22(20-6-5-13-31-20)28-11-3-4-12-28/h5-10,13-14,16,22H,3-4,11-12H2,1-2H3,(H,26,30)/p+1/t16-,22-/m0/s1
InChIKeyMOBKIYYHKOUDGL-AOMKIAJQSA-O
XLogP4.65
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 2381654) is 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](C)[C@@H](c3cccs3)[NH+]3CCCC3)cc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is MOBKIYYHKOUDGL-AOMKIAJQSA-O. The full InChI is InChI=1S/C24H25ClN4OS2/c1-15-19-14-21(32-24(19)29(27-15)18-9-7-17(25)8-10-18)23(30)26-16(2)22(20-6-5-13-31-20)28-11-3-4-12-28/h5-10,13-14,16,22H,3-4,11-12H2,1-2H3,(H,26,30)/p+1/t16-,22-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 486.09 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).