[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone

C22H16O4S2 — CID 101058523

IUPAC[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@H](c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C22H16O4S2/c23-21(13-5-1-9-25-13)19-17(15-7-3-11-27-15)18(16-8-4-12-28-16)20(19)22(24)14-6-2-10-26-14/h1-12,17-20H/t17-,18-,19+,20+/m1/s1
InChIKeyZWXLUASLQBJSKQ-ZRNYENFQSA-N
MW408.50 g/mol
LogP5.87
Rot. Bonds6

About [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone

[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone (PubChem CID 101058523) has the molecular formula C22H16O4S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
PubChem CID101058523
Molecular FormulaC22H16O4S2
Molecular Weight408.50 g/mol
Exact Mass408.05
IUPAC Name[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@H](c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C22H16O4S2/c23-21(13-5-1-9-25-13)19-17(15-7-3-11-27-15)18(16-8-4-12-28-16)20(19)22(24)14-6-2-10-26-14/h1-12,17-20H/t17-,18-,19+,20+/m1/s1
InChIKeyZWXLUASLQBJSKQ-ZRNYENFQSA-N
XLogP5.87
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(thiophen-2-ylmethyl)furan-2-carboxamide
CID 60682593
[4-(furan-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 95967610
furan-2-yl(phosphanyl)methanone
CID 151549332
furan-2-yl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 91653669
1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2910512
furan-2-yl-[2-(trifluoromethyl)cyclopropyl]methanone
CID 122389475
[1-(furan-2-carbonyl)piperidin-3-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43045608
[(3S)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 100750142
ethyl (1S,2R,3R)-2-benzoyl-3-(furan-2-carbonyl)cyclopropane-1-carboxylate
CID 102387076
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235
2,3-dihydro-1H-inden-2-yl(furan-2-yl)methanone
CID 65408377
1-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587817

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone?
The IUPAC name of [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone (CID 101058523) is [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone.
What is the SMILES notation for [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone?
The canonical SMILES for [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone is O=C(c1ccco1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@H](c2cccs2)[C@H]1c1cccs1.
What is the InChIKey of [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone?
The InChIKey is ZWXLUASLQBJSKQ-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H16O4S2/c23-21(13-5-1-9-25-13)19-17(15-7-3-11-27-15)18(16-8-4-12-28-16)20(19)22(24)14-6-2-10-26-14/h1-12,17-20H/t17-,18-,19+,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone?
[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone has a molecular weight of 408.50 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone is sourced from PubChem (CID 101058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).