N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

C18H17N3O3S3 — CID 649031

IUPACN-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
InChIInChI=1S/C18H17N3O3S3/c1-27(23,24)21-7-6-13-9-12(4-5-16(13)21)15-11-26-18(19-15)20-17(22)10-14-3-2-8-25-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,20,22)
InChIKeyUDHYAXRFPGGNHA-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.37
Rot. Bonds5

About N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 649031) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID649031
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC NameN-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
InChIInChI=1S/C18H17N3O3S3/c1-27(23,24)21-7-6-13-9-12(4-5-16(13)21)15-11-26-18(19-15)20-17(22)10-14-3-2-8-25-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,20,22)
InChIKeyUDHYAXRFPGGNHA-UHFFFAOYSA-N
XLogP3.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (CID 649031) is N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21.
What is the InChIKey of N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is UDHYAXRFPGGNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c1-27(23,24)21-7-6-13-9-12(4-5-16(13)21)15-11-26-18(19-15)20-17(22)10-14-3-2-8-25-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,20,22).
What are the key properties of N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 419.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 649031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).