N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide

C21H25NO6S — CID 171911212

IUPACN-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
SMILESCc1c(OCC(=O)N(C)C2CCS(=O)(=O)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H25NO6S/c1-13-18(7-6-16-15-4-3-5-17(15)21(24)28-20(13)16)27-12-19(23)22(2)14-8-10-29(25,26)11-9-14/h6-7,14H,3-5,8-12H2,1-2H3
InChIKeyCZYHWVWLSJJXCG-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.00
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide

N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide (PubChem CID 171911212) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
PubChem CID171911212
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC NameN-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
SMILESCc1c(OCC(=O)N(C)C2CCS(=O)(=O)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H25NO6S/c1-13-18(7-6-16-15-4-3-5-17(15)21(24)28-20(13)16)27-12-19(23)22(2)14-8-10-29(25,26)11-9-14/h6-7,14H,3-5,8-12H2,1-2H3
InChIKeyCZYHWVWLSJJXCG-UHFFFAOYSA-N
XLogP2.00
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51971846
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875783
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171387128
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 71753934
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20987024

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide (CID 171911212) is N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide is Cc1c(OCC(=O)N(C)C2CCS(=O)(=O)CC2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide?
The InChIKey is CZYHWVWLSJJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-13-18(7-6-16-15-4-3-5-17(15)21(24)28-20(13)16)27-12-19(23)22(2)14-8-10-29(25,26)11-9-14/h6-7,14H,3-5,8-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide?
N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide has a molecular weight of 419.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide is sourced from PubChem (CID 171911212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).