tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

C20H22ClN3O4S — CID 87917973

IUPACtert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCOc2cc(C(=O)NSc3ccncc3)c(Cl)cc21
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)28-19(26)23-16-6-9-27-17-11-13(15(21)10-14(16)17)18(25)24-29-12-4-7-22-8-5-12/h4-5,7-8,10-11,16H,6,9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyUBDPMHPJMGJGCJ-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 87917973) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID87917973
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Nametert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCOc2cc(C(=O)NSc3ccncc3)c(Cl)cc21
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)28-19(26)23-16-6-9-27-17-11-13(15(21)10-14(16)17)18(25)24-29-12-4-7-22-8-5-12/h4-5,7-8,10-11,16H,6,9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyUBDPMHPJMGJGCJ-UHFFFAOYSA-N
XLogP4.52
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 87917973) is tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCOc2cc(C(=O)NSc3ccncc3)c(Cl)cc21.
What is the InChIKey of tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is UBDPMHPJMGJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(2,3)28-19(26)23-16-6-9-27-17-11-13(15(21)10-14(16)17)18(25)24-29-12-4-7-22-8-5-12/h4-5,7-8,10-11,16H,6,9H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 435.93 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 87917973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).