tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate

C21H25N3O5S — CID 22337473

IUPACtert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate
SMILESCc1c(C(=O)Nc2ccncc2)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25N3O5S/c1-13-15(19(25)23-14-7-10-22-11-8-14)5-6-16-17(9-12-30(27,28)18(13)16)24-20(26)29-21(2,3)4/h5-8,10-11,17H,9,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyMYDVTJGHJKYLKQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate

tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate (PubChem CID 22337473) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate
PubChem CID22337473
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nametert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate
SMILESCc1c(C(=O)Nc2ccncc2)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25N3O5S/c1-13-15(19(25)23-14-7-10-22-11-8-14)5-6-16-17(9-12-30(27,28)18(13)16)24-20(26)29-21(2,3)4/h5-8,10-11,17H,9,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyMYDVTJGHJKYLKQ-UHFFFAOYSA-N
XLogP3.39
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate (CID 22337473) is tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate is Cc1c(C(=O)Nc2ccncc2)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
The InChIKey is MYDVTJGHJKYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13-15(19(25)23-14-7-10-22-11-8-14)5-6-16-17(9-12-30(27,28)18(13)16)24-20(26)29-21(2,3)4/h5-8,10-11,17H,9,12H2,1-4H3,(H,24,26)(H,22,23,25).
What are the key properties of tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate?
tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate has a molecular weight of 431.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate is sourced from PubChem (CID 22337473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).