tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

C12H14N2O2S — CID 139679529

IUPACtert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C#N)c2C1
InChIInChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-5-8-7-17-10(4-13)9(8)6-14/h7H,5-6H2,1-3H3
InChIKeyBMWUMORBNRDQHI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.87
Rot. Bonds

About tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 139679529) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID139679529
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nametert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2csc(C#N)c2C1
InChIInChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-5-8-7-17-10(4-13)9(8)6-14/h7H,5-6H2,1-3H3
InChIKeyBMWUMORBNRDQHI-UHFFFAOYSA-N
XLogP2.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 2-(aminomethyl)-4H-thieno[2,3-c]pyrrole-5(6H)-carboxylate
CID 155897007
tert-butyl N-[(4-cyano-3-methylthiophen-2-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 17936820
1-(1-Methylethyl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947058
1-(1-Propen-2-yl)-5-(1,1-dimethylethoxy)carbonyl-5,6-dihydro-4H-thieno[3,4-c]pyrrole
CID 18947070
tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 54425337
3-Cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67803591
3-Prop-1-en-2-yl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67804043
tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate
CID 70101781
Tert-butyl 3-(hydroxyiminomethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 139679530
Tert-butyl 3-(1-methylcyclopropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 139679532
ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141131373
5-Boc-5,6-dihydro-4H-thieno[2,3-c]pyrrole
CID 141432076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 139679529) is tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2csc(C#N)c2C1.
What is the InChIKey of tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BMWUMORBNRDQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-5-8-7-17-10(4-13)9(8)6-14/h7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139679529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).