[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate

C27H25NO6S — CID 123828734

IUPAC[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate
SMILESCc1cccc2c1C(=O)C(COC(=O)Cc1ccccc1)(COC(=O)Nc1ccccc1)CS2=O
InChIInChI=1S/C27H25NO6S/c1-19-9-8-14-22-24(19)25(30)27(18-35(22)32,16-33-23(29)15-20-10-4-2-5-11-20)17-34-26(31)28-21-12-6-3-7-13-21/h2-14H,15-18H2,1H3,(H,28,31)
InChIKeyRZJZSNRSVNAYLP-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.32
Rot. Bonds7

About [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate

[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate (PubChem CID 123828734) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate
PubChem CID123828734
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate
SMILESCc1cccc2c1C(=O)C(COC(=O)Cc1ccccc1)(COC(=O)Nc1ccccc1)CS2=O
InChIInChI=1S/C27H25NO6S/c1-19-9-8-14-22-24(19)25(30)27(18-35(22)32,16-33-23(29)15-20-10-4-2-5-11-20)17-34-26(31)28-21-12-6-3-7-13-21/h2-14H,15-18H2,1H3,(H,28,31)
InChIKeyRZJZSNRSVNAYLP-UHFFFAOYSA-N
XLogP4.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
CID 11965215
2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
CID 158664122
ethyl 2-phenylacetate
CID 7590
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
2-(phenylcarbamoyloxy)ethyl 4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
CID 158664121
ethyl 2-phenylacetate;hydrate
CID 141257001
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
[2-(4-ethylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874962
[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 24833235
(2-anilino-2-oxoethyl) 2-(4-aminophenyl)acetate
CID 61320739
[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
CID 3648664
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate?
The IUPAC name of [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate (CID 123828734) is [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate.
What is the SMILES notation for [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate?
The canonical SMILES for [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate is Cc1cccc2c1C(=O)C(COC(=O)Cc1ccccc1)(COC(=O)Nc1ccccc1)CS2=O.
What is the InChIKey of [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate?
The InChIKey is RZJZSNRSVNAYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-19-9-8-14-22-24(19)25(30)27(18-35(22)32,16-33-23(29)15-20-10-4-2-5-11-20)17-34-26(31)28-21-12-6-3-7-13-21/h2-14H,15-18H2,1H3,(H,28,31).
What are the key properties of [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate?
[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate has a molecular weight of 491.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate is sourced from PubChem (CID 123828734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).