tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H22N4O3S — CID 168699059

IUPACtert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N3CC(N)CC3=O)c2C#N)C1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)20-5-4-11-12(7-18)15(25-13(11)9-20)21-8-10(19)6-14(21)22/h10H,4-6,8-9,19H2,1-3H3
InChIKeyZBRSWVFBOQRPCY-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 168699059) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID168699059
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nametert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(N3CC(N)CC3=O)c2C#N)C1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)20-5-4-11-12(7-18)15(25-13(11)9-20)21-8-10(19)6-14(21)22/h10H,4-6,8-9,19H2,1-3H3
InChIKeyZBRSWVFBOQRPCY-UHFFFAOYSA-N
XLogP1.98
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 168687210
tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 168704642
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile
CID 158947637
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid
CID 163484667
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
tert-butyl 2-[[2-[3-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18909028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 168699059) is tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N3CC(N)CC3=O)c2C#N)C1.
What is the InChIKey of tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZBRSWVFBOQRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2,3)24-16(23)20-5-4-11-12(7-18)15(25-13(11)9-20)21-8-10(19)6-14(21)22/h10H,4-6,8-9,19H2,1-3H3.
What are the key properties of tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 168699059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).