ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate

C21H17NO5S — CID 151271783

IUPACethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate
SMILESCCOC(=O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccs1)CC3
InChIInChI=1S/C21H17NO5S/c1-2-26-21(25)20(24)22-13-6-8-15-17(11-13)27-19-12(5-7-16(19)18(15)23)10-14-4-3-9-28-14/h3-4,6,8-11H,2,5,7H2,1H3,(H,22,24)
InChIKeyNWNHNPXEPFAXAW-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.84
Rot. Bonds3

About ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate

ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate (PubChem CID 151271783) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate
PubChem CID151271783
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Nameethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate
SMILESCCOC(=O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccs1)CC3
InChIInChI=1S/C21H17NO5S/c1-2-26-21(25)20(24)22-13-6-8-15-17(11-13)27-19-12(5-7-16(19)18(15)23)10-14-4-3-9-28-14/h3-4,6,8-11H,2,5,7H2,1H3,(H,22,24)
InChIKeyNWNHNPXEPFAXAW-UHFFFAOYSA-N
XLogP3.84
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate with MolForge

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Related Compounds

2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 54407358
(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430753
(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
N-[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]-2-morpholin-4-ylacetamide
CID 57070326
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
CID 54209175
2-[[5-[(2-methoxyphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthen-2-yl]amino]-2-oxoacetic acid
CID 54343641
ethyl 2-(9H-fluoren-2-ylamino)-2-oxoacetate
CID 3033193
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate (CID 151271783) is ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate is CCOC(=O)C(=O)Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1cccs1)CC3.
What is the InChIKey of ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate?
The InChIKey is NWNHNPXEPFAXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-2-26-21(25)20(24)22-13-6-8-15-17(11-13)27-19-12(5-7-16(19)18(15)23)10-14-4-3-9-28-14/h3-4,6,8-11H,2,5,7H2,1H3,(H,22,24).
What are the key properties of ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate?
ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate has a molecular weight of 395.44 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate is sourced from PubChem (CID 151271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).