(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H23NO6S — CID 4874980

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C24H23NO6S/c1-2-32(28,29)25-14-16-7-4-3-6-15(16)12-21(25)24(27)30-17-10-11-19-18-8-5-9-20(18)23(26)31-22(19)13-17/h3-4,6-7,10-11,13,21H,2,5,8-9,12,14H2,1H3
InChIKeyZTRRSWHPCBSSJF-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.96
Rot. Bonds4

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4874980) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4874980
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C24H23NO6S/c1-2-32(28,29)25-14-16-7-4-3-6-15(16)12-21(25)24(27)30-17-10-11-19-18-8-5-9-20(18)23(26)31-22(19)13-17/h3-4,6-7,10-11,13,21H,2,5,8-9,12,14H2,1H3
InChIKeyZTRRSWHPCBSSJF-UHFFFAOYSA-N
XLogP2.96
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
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CID 19170323
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CID 7926793
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4874980) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZTRRSWHPCBSSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-2-32(28,29)25-14-16-7-4-3-6-15(16)12-21(25)24(27)30-17-10-11-19-18-8-5-9-20(18)23(26)31-22(19)13-17/h3-4,6-7,10-11,13,21H,2,5,8-9,12,14H2,1H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4874980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).