[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate

C26H24N2O5S — CID 11965215

IUPAC[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
SMILESCc1ccc2c(c1)SCC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)C2=O
InChIInChI=1S/C26H24N2O5S/c1-18-12-13-21-22(14-18)34-17-26(23(21)29,15-32-24(30)27-19-8-4-2-5-9-19)16-33-25(31)28-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,27,30)(H,28,31)
InChIKeyTXZNLUUHPRHUMJ-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.77
Rot. Bonds6

About [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate

[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate (PubChem CID 11965215) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
PubChem CID11965215
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
SMILESCc1ccc2c(c1)SCC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)C2=O
InChIInChI=1S/C26H24N2O5S/c1-18-12-13-21-22(14-18)34-17-26(23(21)29,15-32-24(30)27-19-8-4-2-5-9-19)16-33-25(31)28-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,27,30)(H,28,31)
InChIKeyTXZNLUUHPRHUMJ-UHFFFAOYSA-N
XLogP5.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-methyl-1,4-dioxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl 2-phenylacetate
CID 123828734
[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate
CID 67073092
[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
CID 3648664
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
(1-aminocycloheptyl)methyl N-(4-methylphenyl)carbamate
CID 79338062
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
ethyl 3-anilino-3-oxopropanoate
CID 3016808
(2S)-6-methyl-N-phenyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25399675
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[(2S,4S)-4-(4-methylphenyl)-6-oxopiperidin-2-yl]methyl N-phenylcarbamate
CID 101157575
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252

Frequently Asked Questions

What is the IUPAC name of [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate?
The IUPAC name of [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate (CID 11965215) is [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate?
The canonical SMILES for [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate is Cc1ccc2c(c1)SCC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)C2=O.
What is the InChIKey of [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate?
The InChIKey is TXZNLUUHPRHUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-18-12-13-21-22(14-18)34-17-26(23(21)29,15-32-24(30)27-19-8-4-2-5-9-19)16-33-25(31)28-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,27,30)(H,28,31).
What are the key properties of [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate?
[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate has a molecular weight of 476.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 11965215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).