[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C18H22BrNO3S2 — CID 10388721

IUPAC[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1cc(Br)cs1)[C@@H]3C2
InChIInChI=1S/C18H22BrNO3S2/c1-17(2)10-3-4-18(17)9-25(22,23)20(15(18)5-10)16(21)13-7-12(13)14-6-11(19)8-24-14/h6,8,10,12-13,15H,3-5,7,9H2,1-2H3/t10-,12-,13-,15-,18-/m1/s1
InChIKeyQIIFVKVOFJTJIL-BVYUTDEFSA-N
MW444.42 g/mol
LogP3.98
Rot. Bonds2

About [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 10388721) has the molecular formula C18H22BrNO3S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
PubChem CID10388721
Molecular FormulaC18H22BrNO3S2
Molecular Weight444.42 g/mol
Exact Mass443.02
IUPAC Name[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1cc(Br)cs1)[C@@H]3C2
InChIInChI=1S/C18H22BrNO3S2/c1-17(2)10-3-4-18(17)9-25(22,23)20(15(18)5-10)16(21)13-7-12(13)14-6-11(19)8-24-14/h6,8,10,12-13,15H,3-5,7,9H2,1-2H3/t10-,12-,13-,15-,18-/m1/s1
InChIKeyQIIFVKVOFJTJIL-BVYUTDEFSA-N
XLogP3.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The IUPAC name of [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 10388721) is [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1cc(Br)cs1)[C@@H]3C2.
What is the InChIKey of [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The InChIKey is QIIFVKVOFJTJIL-BVYUTDEFSA-N. The full InChI is InChI=1S/C18H22BrNO3S2/c1-17(2)10-3-4-18(17)9-25(22,23)20(15(18)5-10)16(21)13-7-12(13)14-6-11(19)8-24-14/h6,8,10,12-13,15H,3-5,7,9H2,1-2H3/t10-,12-,13-,15-,18-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
[(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 10388721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).