8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide

C28H23N3O3S — CID 175333524

IUPAC8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide
SMILESCC(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1C(=S)CC2C(=O)Nc1ccccc1
InChIInChI=1S/C28H23N3O3S/c1-17(32)29-26-20(14-19-10-7-9-18-8-5-6-13-22(18)19)15-25(33)31-23(16-24(35)27(26)31)28(34)30-21-11-3-2-4-12-21/h2-13,15,23H,14,16H2,1H3,(H,29,32)(H,30,34)
InChIKeyKTFWMPFRHVLFAT-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.85
Rot. Bonds5

About 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide

8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide (PubChem CID 175333524) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide.

Molecular Properties

Compound Name8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide
PubChem CID175333524
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide
SMILESCC(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1C(=S)CC2C(=O)Nc1ccccc1
InChIInChI=1S/C28H23N3O3S/c1-17(32)29-26-20(14-19-10-7-9-18-8-5-6-13-22(18)19)15-25(33)31-23(16-24(35)27(26)31)28(34)30-21-11-3-2-4-12-21/h2-13,15,23H,14,16H2,1H3,(H,29,32)(H,30,34)
InChIKeyKTFWMPFRHVLFAT-UHFFFAOYSA-N
XLogP4.85
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 121344871
methyl N-[7-(naphthalen-1-ylmethyl)-5-oxo-3-(phenylcarbamoyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]carbamate
CID 155521987
(3R)-8-cyclopropyl-N-(3-ethylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86345112
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 123701508
(3R)-8-cyclopropyl-N-(3-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86344926
(3R)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-pyridin-3-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86344556
(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
CID 25107980
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86280664
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
(3R)-8-cyclopropyl-N-ethoxy-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 175870936
N-(3-acetylphenyl)-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43924471
methyl (2R,3R)-8-cyclopropyl-2-methyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732067

Frequently Asked Questions

What is the IUPAC name of 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide?
The IUPAC name of 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide (CID 175333524) is 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide.
What is the SMILES notation for 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide?
The canonical SMILES for 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide is CC(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1C(=S)CC2C(=O)Nc1ccccc1.
What is the InChIKey of 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide?
The InChIKey is KTFWMPFRHVLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-17(32)29-26-20(14-19-10-7-9-18-8-5-6-13-22(18)19)15-25(33)31-23(16-24(35)27(26)31)28(34)30-21-11-3-2-4-12-21/h2-13,15,23H,14,16H2,1H3,(H,29,32)(H,30,34).
What are the key properties of 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide?
8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide is sourced from PubChem (CID 175333524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).