N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

C20H23N3O3S3 — CID 33299497

IUPACN-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCc1cccc(-n2ccnc2SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1C
InChIInChI=1S/C20H23N3O3S3/c1-14-5-4-6-17(15(14)2)23-12-11-21-20(23)27-13-18(24)19-8-7-16(28-19)9-10-22-29(3,25)26/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyGNDHTEHMHKPZBU-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.62
Rot. Bonds9

About N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 33299497) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID33299497
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC NameN-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCc1cccc(-n2ccnc2SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1C
InChIInChI=1S/C20H23N3O3S3/c1-14-5-4-6-17(15(14)2)23-12-11-21-20(23)27-13-18(24)19-8-7-16(28-19)9-10-22-29(3,25)26/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyGNDHTEHMHKPZBU-UHFFFAOYSA-N
XLogP3.62
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 33299497) is N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is Cc1cccc(-n2ccnc2SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1C.
What is the InChIKey of N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is GNDHTEHMHKPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-14-5-4-6-17(15(14)2)23-12-11-21-20(23)27-13-18(24)19-8-7-16(28-19)9-10-22-29(3,25)26/h4-8,11-12,22H,9-10,13H2,1-3H3.
What are the key properties of N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 33299497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).