tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C17H20N4O4S — CID 156875615

IUPACtert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-8-11-9-21(19-13(11)10-20)26-12-6-14-15(18-7-12)24-5-4-23-14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyNIHADDDZBBIXOM-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 156875615) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID156875615
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nametert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-8-11-9-21(19-13(11)10-20)26-12-6-14-15(18-7-12)24-5-4-23-14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyNIHADDDZBBIXOM-UHFFFAOYSA-N
XLogP2.86
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-furo[2,3-b]pyridin-5-ylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875628
tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875886
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 156875615) is tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is NIHADDDZBBIXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-8-11-9-21(19-13(11)10-20)26-12-6-14-15(18-7-12)24-5-4-23-14/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 156875615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).