(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate

C28H25NO4S — CID 166806988

IUPAC(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
SMILESCc1ccc(SNC(C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO4S/c1-17-11-13-20(14-12-17)34-29-25(19-7-4-3-5-8-19)28(31)32-24-16-15-22-21-9-6-10-23(21)27(30)33-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3
InChIKeyDGECUCQYMMHFPL-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.84
Rot. Bonds6

About (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate

(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate (PubChem CID 166806988) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate.

Molecular Properties

Compound Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
PubChem CID166806988
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
SMILESCc1ccc(SNC(C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO4S/c1-17-11-13-20(14-12-17)34-29-25(19-7-4-3-5-8-19)28(31)32-24-16-15-22-21-9-6-10-23(21)27(30)33-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3
InChIKeyDGECUCQYMMHFPL-UHFFFAOYSA-N
XLogP5.84
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3777861
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
CID 705656
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate?
The IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate (CID 166806988) is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate.
What is the SMILES notation for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate?
The canonical SMILES for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate is Cc1ccc(SNC(C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1.
What is the InChIKey of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate?
The InChIKey is DGECUCQYMMHFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-17-11-13-20(14-12-17)34-29-25(19-7-4-3-5-8-19)28(31)32-24-16-15-22-21-9-6-10-23(21)27(30)33-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3.
What are the key properties of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate?
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate has a molecular weight of 471.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate is sourced from PubChem (CID 166806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).