[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone

C16H21NO4S — CID 139020762

IUPAC[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)cc1
InChIInChI=1S/C16H21NO4S/c1-3-11-4-6-12(7-5-11)16(18)17-8-13-14(21-2)10-22(19,20)15(13)9-17/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyBIXVOMLOLKWFCC-QLFBSQMISA-N
MW323.41 g/mol
LogP1.13
Rot. Bonds3

About [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone

[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone (PubChem CID 139020762) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone
PubChem CID139020762
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)cc1
InChIInChI=1S/C16H21NO4S/c1-3-11-4-6-12(7-5-11)16(18)17-8-13-14(21-2)10-22(19,20)15(13)9-17/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyBIXVOMLOLKWFCC-QLFBSQMISA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone with MolForge

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Related Compounds

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2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
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CID 97362617
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CID 81426419
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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone (CID 139020762) is [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)cc1.
What is the InChIKey of [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone?
The InChIKey is BIXVOMLOLKWFCC-QLFBSQMISA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-11-4-6-12(7-5-11)16(18)17-8-13-14(21-2)10-22(19,20)15(13)9-17/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone?
[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone has a molecular weight of 323.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 139020762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).