(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate

C19H17NO6S2 — CID 16558604

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H17NO6S2/c1-20(28(23,24)18-6-3-9-27-18)11-17(21)25-12-7-8-14-13-4-2-5-15(13)19(22)26-16(14)10-12/h3,6-10H,2,4-5,11H2,1H3
InChIKeyKBUXSWUZJPVTQC-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.57
Rot. Bonds5

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate (PubChem CID 16558604) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
PubChem CID16558604
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H17NO6S2/c1-20(28(23,24)18-6-3-9-27-18)11-17(21)25-12-7-8-14-13-4-2-5-15(13)19(22)26-16(14)10-12/h3,6-10H,2,4-5,11H2,1H3
InChIKeyKBUXSWUZJPVTQC-UHFFFAOYSA-N
XLogP2.57
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
CID 22831096
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 16561146
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate
CID 16562997
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
naphthalen-1-yl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16560682
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate (CID 16558604) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate is CN(CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)S(=O)(=O)c1cccs1.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The InChIKey is KBUXSWUZJPVTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c1-20(28(23,24)18-6-3-9-27-18)11-17(21)25-12-7-8-14-13-4-2-5-15(13)19(22)26-16(14)10-12/h3,6-10H,2,4-5,11H2,1H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate has a molecular weight of 419.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate is sourced from PubChem (CID 16558604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).