tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate

C20H24N4O6S — CID 143207879

IUPACtert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2sc3c(NC(N)=O)c(C(N)=O)oc3c2c1
InChIInChI=1S/C20H24N4O6S/c1-20(2,3)30-19(27)23-7-4-8-28-10-5-6-12-11(9-10)14-16(31-12)13(24-18(22)26)15(29-14)17(21)25/h5-6,9H,4,7-8H2,1-3H3,(H2,21,25)(H,23,27)(H3,22,24,26)
InChIKeyNFQKONUMMNOGSP-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate (PubChem CID 143207879) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate
PubChem CID143207879
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Nametert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2sc3c(NC(N)=O)c(C(N)=O)oc3c2c1
InChIInChI=1S/C20H24N4O6S/c1-20(2,3)30-19(27)23-7-4-8-28-10-5-6-12-11(9-10)14-16(31-12)13(24-18(22)26)15(29-14)17(21)25/h5-6,9H,4,7-8H2,1-3H3,(H2,21,25)(H,23,27)(H3,22,24,26)
InChIKeyNFQKONUMMNOGSP-UHFFFAOYSA-N
XLogP3.53
TPSA158.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate (CID 143207879) is tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc2sc3c(NC(N)=O)c(C(N)=O)oc3c2c1.
What is the InChIKey of tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate?
The InChIKey is NFQKONUMMNOGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-20(2,3)30-19(27)23-7-4-8-28-10-5-6-12-11(9-10)14-16(31-12)13(24-18(22)26)15(29-14)17(21)25/h5-6,9H,4,7-8H2,1-3H3,(H2,21,25)(H,23,27)(H3,22,24,26).
What are the key properties of tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-carbamoyl-3-(carbamoylamino)-[1]benzothiolo[3,2-b]furan-7-yl]oxy]propyl]carbamate is sourced from PubChem (CID 143207879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).