N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C25H21N3O2S — CID 2557019

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H21N3O2S/c29-23(26-19-14-13-17-7-6-8-18(17)15-19)16-31-25-27-22-12-5-4-11-21(22)24(30)28(25)20-9-2-1-3-10-20/h1-5,9-15H,6-8,16H2,(H,26,29)
InChIKeyUKEAGBNVKRIELQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.61
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 2557019) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID2557019
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H21N3O2S/c29-23(26-19-14-13-17-7-6-8-18(17)15-19)16-31-25-27-22-12-5-4-11-21(22)24(30)28(25)20-9-2-1-3-10-20/h1-5,9-15H,6-8,16H2,(H,26,29)
InChIKeyUKEAGBNVKRIELQ-UHFFFAOYSA-N
XLogP4.61
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 2557019) is N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is UKEAGBNVKRIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-23(26-19-14-13-17-7-6-8-18(17)15-19)16-31-25-27-22-12-5-4-11-21(22)24(30)28(25)20-9-2-1-3-10-20/h1-5,9-15H,6-8,16H2,(H,26,29).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 427.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2557019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).