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

C13H17NO3S — CID 82379616

IUPACtert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(=O)c1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7H,5-6H2,1-4H3
InChIKeyCCCIQVHSVKPOMW-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.20
Rot. Bonds1

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

tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 82379616) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID82379616
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(=O)c1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7H,5-6H2,1-4H3
InChIKeyCCCIQVHSVKPOMW-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-Dihydro-4H-thieno[3,4-c]pyrrol-1-yl)ethanone
CID 15284972
1-(5,6-dihydro-4H-thieno[3,4-c]pyrrol-3-yl)butan-1-one
CID 15284974
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
3,5-dimethyl-4H-thieno[2,3-c]pyrrol-6-one
CID 59073860
3-Acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67803575
3-(Piperidine-1-carbonyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 67804047
5-Butyl-1,3-dimethylthieno[3,4-c]pyrrole-4,6-dione
CID 85828192
3-Formyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylic acid
CID 88432502
Tert-butyl 3-formyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
CID 97755747
5-Hexyl-1,3-dimethylthieno[3,4-c]pyrrole-4,6-dione
CID 117708798
1,3-Dimethyl-5-pentylthieno[3,4-c]pyrrole-4,6-dione
CID 117982908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 82379616) is tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(=O)c1scc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is CCCIQVHSVKPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 82379616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).